3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one

About 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one (PubChem CID 155687636) has the molecular formula C30H39ClFN3O3 and a molecular weight of 544.11 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one.

Molecular Properties

Compound Name	3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
PubChem CID	155687636
Molecular Formula	C30H39ClFN3O3
Molecular Weight	544.11 g/mol
Exact Mass	543.27
IUPAC Name	3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
SMILES	C=CCC(F)(OC)c1cccc([C@@H](C)Nc2nc(Cl)nc3c2CC(CCC(=O)C2CCCCOCC2)C3)c1
InChI	InChI=1S/C30H39ClFN3O3/c1-4-14-30(32,37-3)24-10-7-9-23(19-24)20(2)33-28-25-17-21(18-26(25)34-29(31)35-28)11-12-27(36)22-8-5-6-15-38-16-13-22/h4,7,9-10,19-22H,1,5-6,8,11-18H2,2-3H3,(H,33,34,35)/t20-,21?,22?,30?/m1/s1
InChIKey	GYGHTZCZGPWMTK-HAMSUJNYSA-N
XLogP	6.92
TPSA	73.34 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.11
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one?

The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one (CID 155687636) is 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one.

What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one?

The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one is C=CCC(F)(OC)c1cccc([C@@H](C)Nc2nc(Cl)nc3c2CC(CCC(=O)C2CCCCOCC2)C3)c1.

What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one?

The InChIKey is GYGHTZCZGPWMTK-HAMSUJNYSA-N. The full InChI is InChI=1S/C30H39ClFN3O3/c1-4-14-30(32,37-3)24-10-7-9-23(19-24)20(2)33-28-25-17-21(18-26(25)34-29(31)35-28)11-12-27(36)22-8-5-6-15-38-16-13-22/h4,7,9-10,19-22H,1,5-6,8,11-18H2,2-3H3,(H,33,34,35)/t20-,21?,22?,30?/m1/s1.

What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one?

3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one has a molecular weight of 544.11 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one is sourced from PubChem (CID 155687636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).