3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen

C76H93ClN26O2S — CID 159105957

IUPAC3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
SMILESC#Cc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1cc(C2CC2)[nH]n1.Cc1cnc(-c2ccc(CC#N)cc2)nc1Nc1cc(C2CC2)[nH]n1.N#Cc1cccc(Nc2ncc(Cl)c(Nc3c[nH]c(C4CC4)c3)n2)c1.O=S(=O)(NC1CC1)c1ccc(Nc2nccc(Cc3cc(C4CC4)n[nH]3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H22N6O2S.C19H16N8.C19H18N6.C18H15ClN6.11H2/c27-29(28,26-15-3-4-15)18-7-5-14(6-8-18)22-20-21-10-9-16(23-20)11-17-12-19(25-24-17)13-1-2-13;1-2-11-9-20-19(22-14-5-6-15-13(7-14)10-21-25-15)24-18(11)23-17-8-16(26-27-17)12-3-4-12;1-12-11-21-19(15-4-2-13(3-5-15)8-9-20)23-18(12)22-17-10-16(24-25-17)14-6-7-14;19-15-10-22-18(24-13-3-1-2-11(6-13)8-20)25-17(15)23-14-7-16(21-9-14)12-4-5-12;;;;;;;;;;;/h5-10,12-13,15,26H,1-4,11H2,(H,24,25)(H,21,22,23);1,5-10,12H,3-4H2,(H,21,25)(H3,20,22,23,24,26,27);2-5,10-11,14H,6-8H2,1H3,(H2,21,22,23,24,25);1-3,6-7,9-10,12,21H,4-5H2,(H2,22,23,24,25);11*1H
InChIKeyKDWSRDAVAFFISZ-UHFFFAOYSA-N
MW1470.28 g/mol
LogP17.54
Rot. Bonds23

About 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen

3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen (PubChem CID 159105957) has the molecular formula C76H93ClN26O2S and a molecular weight of 1470.28 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen.

Molecular Properties

Compound Name3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
PubChem CID159105957
Molecular FormulaC76H93ClN26O2S
Molecular Weight1470.28 g/mol
Exact Mass1468.74
IUPAC Name3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
SMILESC#Cc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1cc(C2CC2)[nH]n1.Cc1cnc(-c2ccc(CC#N)cc2)nc1Nc1cc(C2CC2)[nH]n1.N#Cc1cccc(Nc2ncc(Cl)c(Nc3c[nH]c(C4CC4)c3)n2)c1.O=S(=O)(NC1CC1)c1ccc(Nc2nccc(Cc3cc(C4CC4)n[nH]3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H22N6O2S.C19H16N8.C19H18N6.C18H15ClN6.11H2/c27-29(28,26-15-3-4-15)18-7-5-14(6-8-18)22-20-21-10-9-16(23-20)11-17-12-19(25-24-17)13-1-2-13;1-2-11-9-20-19(22-14-5-6-15-13(7-14)10-21-25-15)24-18(11)23-17-8-16(26-27-17)12-3-4-12;1-12-11-21-19(15-4-2-13(3-5-15)8-9-20)23-18(12)22-17-10-16(24-25-17)14-6-7-14;19-15-10-22-18(24-13-3-1-2-11(6-13)8-20)25-17(15)23-14-7-16(21-9-14)12-4-5-12;;;;;;;;;;;/h5-10,12-13,15,26H,1-4,11H2,(H,24,25)(H,21,22,23);1,5-10,12H,3-4H2,(H,21,25)(H3,20,22,23,24,26,27);2-5,10-11,14H,6-8H2,1H3,(H2,21,22,23,24,25);1-3,6-7,9-10,12,21H,4-5H2,(H2,22,23,24,25);11*1H
InChIKeyKDWSRDAVAFFISZ-UHFFFAOYSA-N
XLogP17.54
TPSA399.56 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001470.28
LogP ≤ 517.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen with MolForge

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Related Compounds

3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 157379351
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-phenylpyrimidin-4-amine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine;molecular hydrogen
CID 159864896
4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-phenylpyrimidin-4-amine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine;molecular hydrogen
CID 160484955

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The IUPAC name of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen (CID 159105957) is 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen.
What is the SMILES notation for 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The canonical SMILES for 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen is C#Cc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1cc(C2CC2)[nH]n1.Cc1cnc(-c2ccc(CC#N)cc2)nc1Nc1cc(C2CC2)[nH]n1.N#Cc1cccc(Nc2ncc(Cl)c(Nc3c[nH]c(C4CC4)c3)n2)c1.O=S(=O)(NC1CC1)c1ccc(Nc2nccc(Cc3cc(C4CC4)n[nH]3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The InChIKey is KDWSRDAVAFFISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S.C19H16N8.C19H18N6.C18H15ClN6.11H2/c27-29(28,26-15-3-4-15)18-7-5-14(6-8-18)22-20-21-10-9-16(23-20)11-17-12-19(25-24-17)13-1-2-13;1-2-11-9-20-19(22-14-5-6-15-13(7-14)10-21-25-15)24-18(11)23-17-8-16(26-27-17)12-3-4-12;1-12-11-21-19(15-4-2-13(3-5-15)8-9-20)23-18(12)22-17-10-16(24-25-17)14-6-7-14;19-15-10-22-18(24-13-3-1-2-11(6-13)8-20)25-17(15)23-14-7-16(21-9-14)12-4-5-12;;;;;;;;;;;/h5-10,12-13,15,26H,1-4,11H2,(H,24,25)(H,21,22,23);1,5-10,12H,3-4H2,(H,21,25)(H3,20,22,23,24,26,27);2-5,10-11,14H,6-8H2,1H3,(H2,21,22,23,24,25);1-3,6-7,9-10,12,21H,4-5H2,(H2,22,23,24,25);11*1H.
What are the key properties of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen has a molecular weight of 1470.28 g/mol, XLogP of 17.54, 23 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrrol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]phenyl]acetonitrile;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 159105957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).