1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C30H34ClFN6O4 — CID 138638274

IUPAC1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(O)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C30H34ClFN6O4/c1-18(32)29(41)37-13-11-36(12-14-37)28-20-9-10-38(23-8-4-6-19-5-3-7-21(31)27(19)23)16-22(20)33-30(34-28)42-17-24-25(39)15-26(40)35(24)2/h3-8,24-26,39-40H,1,9-17H2,2H3/t24-,25-,26?/m1/s1
InChIKeyRWRVOBVRELWZOA-YFHSQZFMSA-N
MW597.09 g/mol
LogP2.74
Rot. Bonds6

About 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 138638274) has the molecular formula C30H34ClFN6O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID138638274
Molecular FormulaC30H34ClFN6O4
Molecular Weight597.09 g/mol
Exact Mass596.23
IUPAC Name1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(O)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C30H34ClFN6O4/c1-18(32)29(41)37-13-11-36(12-14-37)28-20-9-10-38(23-8-4-6-19-5-3-7-21(31)27(19)23)16-22(20)33-30(34-28)42-17-24-25(39)15-26(40)35(24)2/h3-8,24-26,39-40H,1,9-17H2,2H3/t24-,25-,26?/m1/s1
InChIKeyRWRVOBVRELWZOA-YFHSQZFMSA-N
XLogP2.74
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.09
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 138638274) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(O)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is RWRVOBVRELWZOA-YFHSQZFMSA-N. The full InChI is InChI=1S/C30H34ClFN6O4/c1-18(32)29(41)37-13-11-36(12-14-37)28-20-9-10-38(23-8-4-6-19-5-3-7-21(31)27(19)23)16-22(20)33-30(34-28)42-17-24-25(39)15-26(40)35(24)2/h3-8,24-26,39-40H,1,9-17H2,2H3/t24-,25-,26?/m1/s1.
What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 597.09 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3,5-dihydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 138638274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).