[(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C18H21N7O2 — CID 168894911

IUPAC[(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4ccnc(C#N)n4)n[nH]3)C2)CC1
InChIInChI=1S/C18H21N7O2/c1-18(5-6-18)23-17(26)27-12-3-2-11(8-12)13-9-15(25-24-13)21-14-4-7-20-16(10-19)22-14/h4,7,9,11-12H,2-3,5-6,8H2,1H3,(H,23,26)(H2,20,21,22,24,25)/t11-,12+/m0/s1
InChIKeyWBIPMLHIJRSTQM-NWDGAFQWSA-N
MW367.41 g/mol
LogP2.73
Rot. Bonds5

About [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 168894911) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID168894911
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name[(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4ccnc(C#N)n4)n[nH]3)C2)CC1
InChIInChI=1S/C18H21N7O2/c1-18(5-6-18)23-17(26)27-12-3-2-11(8-12)13-9-15(25-24-13)21-14-4-7-20-16(10-19)22-14/h4,7,9,11-12H,2-3,5-6,8H2,1H3,(H,23,26)(H2,20,21,22,24,25)/t11-,12+/m0/s1
InChIKeyWBIPMLHIJRSTQM-NWDGAFQWSA-N
XLogP2.73
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 168894911) is [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4ccnc(C#N)n4)n[nH]3)C2)CC1.
What is the InChIKey of [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is WBIPMLHIJRSTQM-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-18(5-6-18)23-17(26)27-12-3-2-11(8-12)13-9-15(25-24-13)21-14-4-7-20-16(10-19)22-14/h4,7,9,11-12H,2-3,5-6,8H2,1H3,(H,23,26)(H2,20,21,22,24,25)/t11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 367.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(2-cyanopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 168894911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).