(E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one

C31H38F3N7O2 — CID 138611337

IUPAC(E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one
SMILESCc1cc2[nH]ccc2c(N2CCc3c(nc(OCC4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C
InChIInChI=1S/C31H38F3N7O2/c1-20-15-25-23(6-9-35-25)28(21(20)2)41-10-7-24-26(17-41)36-30(43-18-22-16-31(33,34)19-38(22)3)37-29(24)40-13-11-39(12-14-40)27(42)5-4-8-32/h4-6,9,15,22,35H,7-8,10-14,16-19H2,1-3H3/b5-4+
InChIKeyBXLRFCNONKDFLT-SNAWJCMRSA-N
MW597.69 g/mol
LogP4.03
Rot. Bonds7

About (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one

(E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one (PubChem CID 138611337) has the molecular formula C31H38F3N7O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one
PubChem CID138611337
Molecular FormulaC31H38F3N7O2
Molecular Weight597.69 g/mol
Exact Mass597.30
IUPAC Name(E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one
SMILESCc1cc2[nH]ccc2c(N2CCc3c(nc(OCC4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C
InChIInChI=1S/C31H38F3N7O2/c1-20-15-25-23(6-9-35-25)28(21(20)2)41-10-7-24-26(17-41)36-30(43-18-22-16-31(33,34)19-38(22)3)37-29(24)40-13-11-39(12-14-40)27(42)5-4-8-32/h4-6,9,15,22,35H,7-8,10-14,16-19H2,1-3H3/b5-4+
InChIKeyBXLRFCNONKDFLT-SNAWJCMRSA-N
XLogP4.03
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one (CID 138611337) is (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one is Cc1cc2[nH]ccc2c(N2CCc3c(nc(OCC4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C.
What is the InChIKey of (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one?
The InChIKey is BXLRFCNONKDFLT-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H38F3N7O2/c1-20-15-25-23(6-9-35-25)28(21(20)2)41-10-7-24-26(17-41)36-30(43-18-22-16-31(33,34)19-38(22)3)37-29(24)40-13-11-39(12-14-40)27(42)5-4-8-32/h4-6,9,15,22,35H,7-8,10-14,16-19H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one?
(E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one has a molecular weight of 597.69 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[(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]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 138611337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).