4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C43H50ClN13O4 — CID 159370538

IUPAC4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESClc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2.C18H22ClN5O2/c1-2-22(21-17-27-31-23(21)3-1)29-24-4-5-26-25(30-24)28-18-14-19(32-6-10-34-11-7-32)16-20(15-18)33-8-12-35-13-9-33;19-17-1-2-20-18(22-17)21-14-11-15(23-3-7-25-8-4-23)13-16(12-14)24-5-9-26-10-6-24/h1-5,14-17H,6-13H2,(H,27,31)(H2,26,28,29,30);1-2,11-13H,3-10H2,(H,20,21,22)
InChIKeyLJRKWMPMWAYDFT-UHFFFAOYSA-N
MW848.41 g/mol
LogP6.06
Rot. Bonds10

About 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 159370538) has the molecular formula C43H50ClN13O4 and a molecular weight of 848.41 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID159370538
Molecular FormulaC43H50ClN13O4
Molecular Weight848.41 g/mol
Exact Mass847.38
IUPAC Name4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESClc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2.C18H22ClN5O2/c1-2-22(21-17-27-31-23(21)3-1)29-24-4-5-26-25(30-24)28-18-14-19(32-6-10-34-11-7-32)16-20(15-18)33-8-12-35-13-9-33;19-17-1-2-20-18(22-17)21-14-11-15(23-3-7-25-8-4-23)13-16(12-14)24-5-9-26-10-6-24/h1-5,14-17H,6-13H2,(H,27,31)(H2,26,28,29,30);1-2,11-13H,3-10H2,(H,20,21,22)
InChIKeyLJRKWMPMWAYDFT-UHFFFAOYSA-N
XLogP6.06
TPSA166.21 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.41
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
4-N-(1H-indazol-4-yl)-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 126962220
acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
CID 143348206
4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
CID 143348184
2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126962194
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
CID 126962219
2-N-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
CID 42645047
4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 69090229
2-N-(3-methoxyphenyl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904687
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 67435402
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 159370538) is 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is Clc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1.
What is the InChIKey of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is LJRKWMPMWAYDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2.C18H22ClN5O2/c1-2-22(21-17-27-31-23(21)3-1)29-24-4-5-26-25(30-24)28-18-14-19(32-6-10-34-11-7-32)16-20(15-18)33-8-12-35-13-9-33;19-17-1-2-20-18(22-17)21-14-11-15(23-3-7-25-8-4-23)13-16(12-14)24-5-9-26-10-6-24/h1-5,14-17H,6-13H2,(H,27,31)(H2,26,28,29,30);1-2,11-13H,3-10H2,(H,20,21,22).
What are the key properties of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 848.41 g/mol, XLogP of 6.06, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159370538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).