[(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol

C18H20N4O — CID 75424168

IUPAC[(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](Nc2nc(-c3ccncc3)nc3c2CCC3)C1
InChIInChI=1S/C18H20N4O/c23-11-12-4-5-14(10-12)20-18-15-2-1-3-16(15)21-17(22-18)13-6-8-19-9-7-13/h4-9,12,14,23H,1-3,10-11H2,(H,20,21,22)/t12-,14+/m0/s1
InChIKeyXMIQYBAKQKMEMX-GXTWGEPZSA-N
MW308.38 g/mol
LogP2.38
Rot. Bonds4

About [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol (PubChem CID 75424168) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
PubChem CID75424168
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name[(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](Nc2nc(-c3ccncc3)nc3c2CCC3)C1
InChIInChI=1S/C18H20N4O/c23-11-12-4-5-14(10-12)20-18-15-2-1-3-16(15)21-17(22-18)13-6-8-19-9-7-13/h4-9,12,14,23H,1-3,10-11H2,(H,20,21,22)/t12-,14+/m0/s1
InChIKeyXMIQYBAKQKMEMX-GXTWGEPZSA-N
XLogP2.38
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol (CID 75424168) is [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol is OC[C@H]1C=C[C@@H](Nc2nc(-c3ccncc3)nc3c2CCC3)C1.
What is the InChIKey of [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is XMIQYBAKQKMEMX-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H20N4O/c23-11-12-4-5-14(10-12)20-18-15-2-1-3-16(15)21-17(22-18)13-6-8-19-9-7-13/h4-9,12,14,23H,1-3,10-11H2,(H,20,21,22)/t12-,14+/m0/s1.
What are the key properties of [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 308.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 75424168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).