1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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

C29H38F3N7O2 — CID 146531066

IUPAC1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc(N)c2C)C3)CC1
InChIInChI=1S/C29H38F3N7O2/c1-17-12-23(33)19(3)25(18(17)2)39-7-6-22-24(14-39)34-28(41-15-21-13-29(31,32)16-36(21)5)35-26(22)37-8-10-38(11-9-37)27(40)20(4)30/h12,21H,4,6-11,13-16,33H2,1-3,5H3/t21-/m0/s1
InChIKeyVLKMDGFLIWPOPV-NRFANRHFSA-N
MW573.66 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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 146531066) has the molecular formula C29H38F3N7O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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 CID146531066
Molecular FormulaC29H38F3N7O2
Molecular Weight573.66 g/mol
Exact Mass573.30
IUPAC Name1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc(N)c2C)C3)CC1
InChIInChI=1S/C29H38F3N7O2/c1-17-12-23(33)19(3)25(18(17)2)39-7-6-22-24(14-39)34-28(41-15-21-13-29(31,32)16-36(21)5)35-26(22)37-8-10-38(11-9-37)27(40)20(4)30/h12,21H,4,6-11,13-16,33H2,1-3,5H3/t21-/m0/s1
InChIKeyVLKMDGFLIWPOPV-NRFANRHFSA-N
XLogP3.40
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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 146531066) is 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc(N)c2C)C3)CC1.
What is the InChIKey of 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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 VLKMDGFLIWPOPV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38F3N7O2/c1-17-12-23(33)19(3)25(18(17)2)39-7-6-22-24(14-39)34-28(41-15-21-13-29(31,32)16-36(21)5)35-26(22)37-8-10-38(11-9-37)27(40)20(4)30/h12,21H,4,6-11,13-16,33H2,1-3,5H3/t21-/m0/s1.
What are the key properties of 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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 573.66 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-2,5,6-trimethylphenyl)-2-[[(2S)-4,4-difluoro-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 146531066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).