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

C18H25N7O2 — CID 168895212

IUPAC[(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCNc1nccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n1
InChIInChI=1S/C18H25N7O2/c1-18(6-7-18)23-17(26)27-12-4-3-11(9-12)13-10-15(25-24-13)21-14-5-8-20-16(19-2)22-14/h5,8,10-12H,3-4,6-7,9H2,1-2H3,(H,23,26)(H3,19,20,21,22,24,25)/t11-,12+/m0/s1
InChIKeyYSHZRZHXLKCBIB-NWDGAFQWSA-N
MW371.45 g/mol
LogP2.90
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 168895212) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID168895212
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name[(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCNc1nccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n1
InChIInChI=1S/C18H25N7O2/c1-18(6-7-18)23-17(26)27-12-4-3-11(9-12)13-10-15(25-24-13)21-14-5-8-20-16(19-2)22-14/h5,8,10-12H,3-4,6-7,9H2,1-2H3,(H,23,26)(H3,19,20,21,22,24,25)/t11-,12+/m0/s1
InChIKeyYSHZRZHXLKCBIB-NWDGAFQWSA-N
XLogP2.90
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 168895212) is [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CNc1nccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is YSHZRZHXLKCBIB-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-18(6-7-18)23-17(26)27-12-4-3-11(9-12)13-10-15(25-24-13)21-14-5-8-20-16(19-2)22-14/h5,8,10-12H,3-4,6-7,9H2,1-2H3,(H,23,26)(H3,19,20,21,22,24,25)/t11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 371.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(methylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 168895212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).