[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone

C16H18N4OS — CID 95111509

IUPAC[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@H](Nc2ncnc3c2CCC3)C1
InChIInChI=1S/C16H18N4OS/c21-16(14-5-2-8-22-14)20-7-6-11(9-20)19-15-12-3-1-4-13(12)17-10-18-15/h2,5,8,10-11H,1,3-4,6-7,9H2,(H,17,18,19)/t11-/m0/s1
InChIKeyWNWSQVTZIKFGFM-NSHDSACASA-N
MW314.41 g/mol
LogP2.35
Rot. Bonds3

About [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 95111509) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID95111509
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@H](Nc2ncnc3c2CCC3)C1
InChIInChI=1S/C16H18N4OS/c21-16(14-5-2-8-22-14)20-7-6-11(9-20)19-15-12-3-1-4-13(12)17-10-18-15/h2,5,8,10-11H,1,3-4,6-7,9H2,(H,17,18,19)/t11-/m0/s1
InChIKeyWNWSQVTZIKFGFM-NSHDSACASA-N
XLogP2.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 95111509) is [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[C@H](Nc2ncnc3c2CCC3)C1.
What is the InChIKey of [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WNWSQVTZIKFGFM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4OS/c21-16(14-5-2-8-22-14)20-7-6-11(9-20)19-15-12-3-1-4-13(12)17-10-18-15/h2,5,8,10-11H,1,3-4,6-7,9H2,(H,17,18,19)/t11-/m0/s1.
What are the key properties of [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 314.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 95111509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).