N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide

C27H29N5O2 — CID 158730778

IUPACN-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Cc2ccc(N3CCC(CO)CC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C27H29N5O2/c1-19-17-30-25(31-26(19)22-4-6-23(7-5-22)27(34)29-13-12-28)16-20-2-8-24(9-3-20)32-14-10-21(18-33)11-15-32/h2-9,17,21,33H,10-11,13-16,18H2,1H3,(H,29,34)
InChIKeyILBMXKYRVYZJPN-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.50
Rot. Bonds7

About N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 158730778) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
PubChem CID158730778
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Cc2ccc(N3CCC(CO)CC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C27H29N5O2/c1-19-17-30-25(31-26(19)22-4-6-23(7-5-22)27(34)29-13-12-28)16-20-2-8-24(9-3-20)32-14-10-21(18-33)11-15-32/h2-9,17,21,33H,10-11,13-16,18H2,1H3,(H,29,34)
InChIKeyILBMXKYRVYZJPN-UHFFFAOYSA-N
XLogP3.50
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 58228974
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 159521106
N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161042633
4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154930862
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
N-cyclopentyl-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 166847333
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
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
4-[4-(hydroxymethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146860

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide (CID 158730778) is N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Cc2ccc(N3CCC(CO)CC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is ILBMXKYRVYZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-19-17-30-25(31-26(19)22-4-6-23(7-5-22)27(34)29-13-12-28)16-20-2-8-24(9-3-20)32-14-10-21(18-33)11-15-32/h2-9,17,21,33H,10-11,13-16,18H2,1H3,(H,29,34).
What are the key properties of N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 158730778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).