N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide

C23H23N7O — CID 154930907

IUPACN-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)NCC2(C#N)CC2)cc1
InChIInChI=1S/C23H23N7O/c1-15-10-25-22(28-18-11-27-30(12-18)19-6-7-19)29-20(15)16-2-4-17(5-3-16)21(31)26-14-23(13-24)8-9-23/h2-5,10-12,19H,6-9,14H2,1H3,(H,26,31)(H,25,28,29)
InChIKeyZYBCIJOUNIIZGD-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.76
Rot. Bonds7

About N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide

N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 154930907) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID154930907
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC NameN-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)NCC2(C#N)CC2)cc1
InChIInChI=1S/C23H23N7O/c1-15-10-25-22(28-18-11-27-30(12-18)19-6-7-19)29-20(15)16-2-4-17(5-3-16)21(31)26-14-23(13-24)8-9-23/h2-5,10-12,19H,6-9,14H2,1H3,(H,26,31)(H,25,28,29)
InChIKeyZYBCIJOUNIIZGD-UHFFFAOYSA-N
XLogP3.76
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167618071
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470
1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile
CID 174258728
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175581676
3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 171472779

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide (CID 154930907) is N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)NCC2(C#N)CC2)cc1.
What is the InChIKey of N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is ZYBCIJOUNIIZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-10-25-22(28-18-11-27-30(12-18)19-6-7-19)29-20(15)16-2-4-17(5-3-16)21(31)26-14-23(13-24)8-9-23/h2-5,10-12,19H,6-9,14H2,1H3,(H,26,31)(H,25,28,29).
What are the key properties of N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide?
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 413.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 154930907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).