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

C30H33ClF2N6O2 — CID 134340198

IUPAC1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C30H33ClF2N6O2/c1-3-26(40)37-12-14-38(15-13-37)28-22-10-11-39(25-9-5-7-20-6-4-8-23(31)27(20)25)17-24(22)34-29(35-28)41-18-21-16-30(32,33)19-36(21)2/h3-9,21H,1,10-19H2,2H3/t21-/m0/s1
InChIKeyJXHIRTORCNBNPQ-NRFANRHFSA-N
MW583.08 g/mol
LogP4.40
Rot. Bonds6

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

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134340198) has the molecular formula C30H33ClF2N6O2 and a molecular weight of 583.08 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134340198
Molecular FormulaC30H33ClF2N6O2
Molecular Weight583.08 g/mol
Exact Mass582.23
IUPAC Name1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C30H33ClF2N6O2/c1-3-26(40)37-12-14-38(15-13-37)28-22-10-11-39(25-9-5-7-20-6-4-8-23(31)27(20)25)17-24(22)34-29(35-28)41-18-21-16-30(32,33)19-36(21)2/h3-9,21H,1,10-19H2,2H3/t21-/m0/s1
InChIKeyJXHIRTORCNBNPQ-NRFANRHFSA-N
XLogP4.40
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.08
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134340198) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JXHIRTORCNBNPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2/c1-3-26(40)37-12-14-38(15-13-37)28-22-10-11-39(25-9-5-7-20-6-4-8-23(31)27(20)25)17-24(22)34-29(35-28)41-18-21-16-30(32,33)19-36(21)2/h3-9,21H,1,10-19H2,2H3/t21-/m0/s1.
What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.08 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134340198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).