4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile

C46H52N12O2 — CID 167534409

IUPAC4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile
SMILESC.CC1CC(C#N)C1.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(OC2CC(C#N)C2)cc1
InChIInChI=1S/C22H22N6O.C17H17N5O.C6H9N.CH4/c1-14-11-24-22(26-17-12-25-28(13-17)18-4-5-18)27-21(14)16-2-6-19(7-3-16)29-20-8-15(9-20)10-23;1-11-8-18-17(20-13-9-19-22(10-13)14-4-5-14)21-16(11)12-2-6-15(23)7-3-12;1-5-2-6(3-5)4-7;/h2-3,6-7,11-13,15,18,20H,4-5,8-9H2,1H3,(H,24,26,27);2-3,6-10,14,23H,4-5H2,1H3,(H,18,20,21);5-6H,2-3H2,1H3;1H4
InChIKeyAJPPHCFTFJPJHB-UHFFFAOYSA-N
MW805.00 g/mol
LogP10.03
Rot. Bonds10

About 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile (PubChem CID 167534409) has the molecular formula C46H52N12O2 and a molecular weight of 805.00 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile
PubChem CID167534409
Molecular FormulaC46H52N12O2
Molecular Weight805.00 g/mol
Exact Mass804.43
IUPAC Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile
SMILESC.CC1CC(C#N)C1.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(OC2CC(C#N)C2)cc1
InChIInChI=1S/C22H22N6O.C17H17N5O.C6H9N.CH4/c1-14-11-24-22(26-17-12-25-28(13-17)18-4-5-18)27-21(14)16-2-6-19(7-3-16)29-20-8-15(9-20)10-23;1-11-8-18-17(20-13-9-19-22(10-13)14-4-5-14)21-16(11)12-2-6-15(23)7-3-12;1-5-2-6(3-5)4-7;/h2-3,6-7,11-13,15,18,20H,4-5,8-9H2,1H3,(H,24,26,27);2-3,6-10,14,23H,4-5H2,1H3,(H,18,20,21);5-6H,2-3H2,1H3;1H4
InChIKeyAJPPHCFTFJPJHB-UHFFFAOYSA-N
XLogP10.03
TPSA188.30 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile with MolForge

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Related Compounds

2-(Oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295070
2-(Oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295093
2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295163
2-(Oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295235
2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295371
2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295556
5-[2-[[1-(4-Hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 86729189
2-(Cyclobutylmethoxy)-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 86729190
2-(Cyclobutylmethoxy)-5-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 86729193
2-(Oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
CID 89434613
5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 90331879
4-(4-ethoxy-3-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methylpyrimidin-2-amine
CID 69094310

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile?
The IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile (CID 167534409) is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile is C.CC1CC(C#N)C1.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(OC2CC(C#N)C2)cc1.
What is the InChIKey of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile?
The InChIKey is AJPPHCFTFJPJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.C17H17N5O.C6H9N.CH4/c1-14-11-24-22(26-17-12-25-28(13-17)18-4-5-18)27-21(14)16-2-6-19(7-3-16)29-20-8-15(9-20)10-23;1-11-8-18-17(20-13-9-19-22(10-13)14-4-5-14)21-16(11)12-2-6-15(23)7-3-12;1-5-2-6(3-5)4-7;/h2-3,6-7,11-13,15,18,20H,4-5,8-9H2,1H3,(H,24,26,27);2-3,6-10,14,23H,4-5H2,1H3,(H,18,20,21);5-6H,2-3H2,1H3;1H4.
What are the key properties of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile?
4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile has a molecular weight of 805.00 g/mol, XLogP of 10.03, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenol;3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenoxy]cyclobutane-1-carbonitrile;methane;3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 167534409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).