[(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C17H22N6O2 — CID 171784899

IUPAC[(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4ccncn4)n[nH]3)C2)CC1
InChIInChI=1S/C17H22N6O2/c1-17(5-6-17)21-16(24)25-12-3-2-11(8-12)13-9-15(23-22-13)20-14-4-7-18-10-19-14/h4,7,9-12H,2-3,5-6,8H2,1H3,(H,21,24)(H2,18,19,20,22,23)/t11-,12+/m0/s1
InChIKeyPLWXJCKQSZCPBG-NWDGAFQWSA-N
MW342.40 g/mol
LogP2.86
Rot. Bonds5

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

[(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 171784899) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID171784899
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name[(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4ccncn4)n[nH]3)C2)CC1
InChIInChI=1S/C17H22N6O2/c1-17(5-6-17)21-16(24)25-12-3-2-11(8-12)13-9-15(23-22-13)20-14-4-7-18-10-19-14/h4,7,9-12H,2-3,5-6,8H2,1H3,(H,21,24)(H2,18,19,20,22,23)/t11-,12+/m0/s1
InChIKeyPLWXJCKQSZCPBG-NWDGAFQWSA-N
XLogP2.86
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 171784899) is [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4ccncn4)n[nH]3)C2)CC1.
What is the InChIKey of [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is PLWXJCKQSZCPBG-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-17(5-6-17)21-16(24)25-12-3-2-11(8-12)13-9-15(23-22-13)20-14-4-7-18-10-19-14/h4,7,9-12H,2-3,5-6,8H2,1H3,(H,21,24)(H2,18,19,20,22,23)/t11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 342.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-(pyrimidin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 171784899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).