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

C36H45FN6O4 — CID 138638203

IUPAC2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CC1
InChIInChI=1S/C36H45FN6O4/c1-25(37)35(44)42-19-17-41(18-20-42)34-29-14-16-43(22-30(29)38-36(39-34)47-24-28-11-7-15-40(28)2)31-12-6-9-26-8-5-10-27(33(26)31)23-46-32-13-3-4-21-45-32/h5-6,8-10,12,28,32H,1,3-4,7,11,13-24H2,2H3/t28-,32?/m0/s1
InChIKeyIJPPEBZHPPCTMY-MLAKCTNMSA-N
MW644.79 g/mol
LogP4.84
Rot. Bonds9

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

2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138638203) has the molecular formula C36H45FN6O4 and a molecular weight of 644.79 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138638203
Molecular FormulaC36H45FN6O4
Molecular Weight644.79 g/mol
Exact Mass644.35
IUPAC Name2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CC1
InChIInChI=1S/C36H45FN6O4/c1-25(37)35(44)42-19-17-41(18-20-42)34-29-14-16-43(22-30(29)38-36(39-34)47-24-28-11-7-15-40(28)2)31-12-6-9-26-8-5-10-27(33(26)31)23-46-32-13-3-4-21-45-32/h5-6,8-10,12,28,32H,1,3-4,7,11,13-24H2,2H3/t28-,32?/m0/s1
InChIKeyIJPPEBZHPPCTMY-MLAKCTNMSA-N
XLogP4.84
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.79
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138638203) is 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-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 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CC1.
What is the InChIKey of 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IJPPEBZHPPCTMY-MLAKCTNMSA-N. The full InChI is InChI=1S/C36H45FN6O4/c1-25(37)35(44)42-19-17-41(18-20-42)34-29-14-16-43(22-30(29)38-36(39-34)47-24-28-11-7-15-40(28)2)31-12-6-9-26-8-5-10-27(33(26)31)23-46-32-13-3-4-21-45-32/h5-6,8-10,12,28,32H,1,3-4,7,11,13-24H2,2H3/t28-,32?/m0/s1.
What are the key properties of 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 644.79 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138638203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).