(3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile

C18H19N7O — CID 139580363

IUPAC(3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile
SMILESN#C[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIInChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1
InChIKeyCDTXEVWHMGPGKZ-ZDUSSCGKSA-N
MW349.40 g/mol
LogP1.74
Rot. Bonds4

About (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile

(3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile (PubChem CID 139580363) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile
PubChem CID139580363
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile
SMILESN#C[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIInChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1
InChIKeyCDTXEVWHMGPGKZ-ZDUSSCGKSA-N
XLogP1.74
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile with MolForge

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Related Compounds

US10906888, Example 188
CID 141746010
US10906888, Example 195
CID 134177541
[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 139580343
US10906888, Example 190
CID 139580393
US10906888, Example 198
CID 141746035
US10906888, Example 86
CID 141746014
US10906888, Example 98
CID 139580301
US10906888, Example 35
CID 139580352
US10906888, Example 68
CID 139580368
US10906888, Example 74
CID 139580374
US10906888, Example 89
CID 139580381
US10906888, Example 93
CID 139580398

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
The IUPAC name of (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile (CID 139580363) is (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
The canonical SMILES for (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile is N#C[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1.
What is the InChIKey of (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
The InChIKey is CDTXEVWHMGPGKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1.
What are the key properties of (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
(3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile has a molecular weight of 349.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]piperidine-3-carbonitrile is sourced from PubChem (CID 139580363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).