[(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C22H29N7O3 — CID 154616890

IUPAC[(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cn4ccc(C)nc4n3)n[nH]2)C1
InChIInChI=1S/C22H29N7O3/c1-4-13(2)24-22(31)32-17-6-5-15(9-17)18-11-19(28-27-18)26-20(30)10-16-12-29-8-7-14(3)23-21(29)25-16/h7-8,11-13,15,17H,4-6,9-10H2,1-3H3,(H,24,31)(H2,26,27,28,30)/t13-,15-,17+/m0/s1
InChIKeyKHCOXWJJCGOPCK-JLJPHGGASA-N
MW439.52 g/mol
LogP3.10
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616890) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616890
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name[(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cn4ccc(C)nc4n3)n[nH]2)C1
InChIInChI=1S/C22H29N7O3/c1-4-13(2)24-22(31)32-17-6-5-15(9-17)18-11-19(28-27-18)26-20(30)10-16-12-29-8-7-14(3)23-21(29)25-16/h7-8,11-13,15,17H,4-6,9-10H2,1-3H3,(H,24,31)(H2,26,27,28,30)/t13-,15-,17+/m0/s1
InChIKeyKHCOXWJJCGOPCK-JLJPHGGASA-N
XLogP3.10
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate with MolForge

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Related Compounds

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CID 154616618
US11014911, Example 321
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US11014911, Example 39
CID 155040538
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US11014911, Example 47
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US11014911, Example 354
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US11014911, Example 260
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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616890) is [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cn4ccc(C)nc4n3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is KHCOXWJJCGOPCK-JLJPHGGASA-N. The full InChI is InChI=1S/C22H29N7O3/c1-4-13(2)24-22(31)32-17-6-5-15(9-17)18-11-19(28-27-18)26-20(30)10-16-12-29-8-7-14(3)23-21(29)25-16/h7-8,11-13,15,17H,4-6,9-10H2,1-3H3,(H,24,31)(H2,26,27,28,30)/t13-,15-,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 439.52 g/mol, XLogP of 3.10, 7 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-(7-methylimidazo[1,2-a]pyrimidin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).