1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone

C17H22N6O — CID 167832226

IUPAC1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Nc2ncnc3c2CCC3)[C@H](c2cn(C)cn2)C1
InChIInChI=1S/C17H22N6O/c1-11(24)23-6-13(15-7-22(2)10-20-15)16(8-23)21-17-12-4-3-5-14(12)18-9-19-17/h7,9-10,13,16H,3-6,8H2,1-2H3,(H,18,19,21)/t13-,16+/m0/s1
InChIKeySPXUHTZLIGHJPW-XJKSGUPXSA-N
MW326.40 g/mol
LogP1.13
Rot. Bonds3

About 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone

1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 167832226) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID167832226
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Nc2ncnc3c2CCC3)[C@H](c2cn(C)cn2)C1
InChIInChI=1S/C17H22N6O/c1-11(24)23-6-13(15-7-22(2)10-20-15)16(8-23)21-17-12-4-3-5-14(12)18-9-19-17/h7,9-10,13,16H,3-6,8H2,1-2H3,(H,18,19,21)/t13-,16+/m0/s1
InChIKeySPXUHTZLIGHJPW-XJKSGUPXSA-N
XLogP1.13
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone (CID 167832226) is 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](Nc2ncnc3c2CCC3)[C@H](c2cn(C)cn2)C1.
What is the InChIKey of 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is SPXUHTZLIGHJPW-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11(24)23-6-13(15-7-22(2)10-20-15)16(8-23)21-17-12-4-3-5-14(12)18-9-19-17/h7,9-10,13,16H,3-6,8H2,1-2H3,(H,18,19,21)/t13-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone?
1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167832226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).