(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile

C21H26N6O2 — CID 137049441

IUPAC(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
SMILESCC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIInChI=1S/C21H26N6O2/c1-3-14(11-22)15-7-9-26(10-8-15)20(29)17-12-23-27(13(17)2)21-24-18-6-4-5-16(18)19(28)25-21/h12,14-15H,3-10H2,1-2H3,(H,24,25,28)/t14-/m1/s1
InChIKeyLWKYQRRASVTRKX-CQSZACIVSA-N
MW394.48 g/mol
LogP2.15
Rot. Bonds4

About (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile

(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile (PubChem CID 137049441) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
PubChem CID137049441
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
SMILESCC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIInChI=1S/C21H26N6O2/c1-3-14(11-22)15-7-9-26(10-8-15)20(29)17-12-23-27(13(17)2)21-24-18-6-4-5-16(18)19(28)25-21/h12,14-15H,3-10H2,1-2H3,(H,24,25,28)/t14-/m1/s1
InChIKeyLWKYQRRASVTRKX-CQSZACIVSA-N
XLogP2.15
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
The IUPAC name of (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile (CID 137049441) is (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile.
What is the SMILES notation for (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
The canonical SMILES for (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile is CC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1.
What is the InChIKey of (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
The InChIKey is LWKYQRRASVTRKX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-14(11-22)15-7-9-26(10-8-15)20(29)17-12-23-27(13(17)2)21-24-18-6-4-5-16(18)19(28)25-21/h12,14-15H,3-10H2,1-2H3,(H,24,25,28)/t14-/m1/s1.
What are the key properties of (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile has a molecular weight of 394.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile is sourced from PubChem (CID 137049441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).