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

C30H36F3N7O2 — CID 138611507

IUPAC1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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)cc4[nH]ccc24)C3)CC1
InChIInChI=1S/C30H36F3N7O2/c1-18-13-24-22(5-7-34-24)26(19(18)2)40-8-6-23-25(15-40)35-29(42-16-21-14-30(32,33)17-37(21)4)36-27(23)38-9-11-39(12-10-38)28(41)20(3)31/h5,7,13,21,34H,3,6,8-12,14-17H2,1-2,4H3/t21-/m0/s1
InChIKeyWAWGTGHIQPWPNM-NRFANRHFSA-N
MW583.66 g/mol
LogP3.99
Rot. Bonds6

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

1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 138611507) has the molecular formula C30H36F3N7O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID138611507
Molecular FormulaC30H36F3N7O2
Molecular Weight583.66 g/mol
Exact Mass583.29
IUPAC Name1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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)cc4[nH]ccc24)C3)CC1
InChIInChI=1S/C30H36F3N7O2/c1-18-13-24-22(5-7-34-24)26(19(18)2)40-8-6-23-25(15-40)35-29(42-16-21-14-30(32,33)17-37(21)4)36-27(23)38-9-11-39(12-10-38)28(41)20(3)31/h5,7,13,21,34H,3,6,8-12,14-17H2,1-2,4H3/t21-/m0/s1
InChIKeyWAWGTGHIQPWPNM-NRFANRHFSA-N
XLogP3.99
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 138611507) is 1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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)cc4[nH]ccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is WAWGTGHIQPWPNM-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36F3N7O2/c1-18-13-24-22(5-7-34-24)26(19(18)2)40-8-6-23-25(15-40)35-29(42-16-21-14-30(32,33)17-37(21)4)36-27(23)38-9-11-39(12-10-38)28(41)20(3)31/h5,7,13,21,34H,3,6,8-12,14-17H2,1-2,4H3/t21-/m0/s1.
What are the key properties of 1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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 583.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-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 138611507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).