(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-methoxybut-2-en-1-one

C32H41F2N7O3 — CID 138611353

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-methoxybut-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1
InChIInChI=1S/C32H41F2N7O3/c1-21-16-26-24(7-9-35-26)29(22(21)2)41-10-8-25-27(18-41)36-31(44-19-23-17-32(33,34)20-38(23)3)37-30(25)40-13-11-39(12-14-40)28(42)6-5-15-43-4/h5-7,9,16,23,35H,8,10-15,17-20H2,1-4H3/b6-5+
InChIKeyDGOTYLRZCSKULI-AATRIKPKSA-N
MW609.72 g/mol
LogP3.71
Rot. Bonds8

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-methoxybut-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-methoxybut-2-en-1-one (PubChem CID 138611353) has the molecular formula C32H41F2N7O3 and a molecular weight of 609.72 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-methoxybut-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-methoxybut-2-en-1-one
PubChem CID138611353
Molecular FormulaC32H41F2N7O3
Molecular Weight609.72 g/mol
Exact Mass609.32
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-methoxybut-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1
InChIInChI=1S/C32H41F2N7O3/c1-21-16-26-24(7-9-35-26)29(22(21)2)41-10-8-25-27(18-41)36-31(44-19-23-17-32(33,34)20-38(23)3)37-30(25)40-13-11-39(12-14-40)28(42)6-5-15-43-4/h5-7,9,16,23,35H,8,10-15,17-20H2,1-4H3/b6-5+
InChIKeyDGOTYLRZCSKULI-AATRIKPKSA-N
XLogP3.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxybut-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-methoxybut-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-methoxybut-2-en-1-one (CID 138611353) 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-methoxybut-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-methoxybut-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-methoxybut-2-en-1-one is COC/C=C/C(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1.
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-methoxybut-2-en-1-one?
The InChIKey is DGOTYLRZCSKULI-AATRIKPKSA-N. The full InChI is InChI=1S/C32H41F2N7O3/c1-21-16-26-24(7-9-35-26)29(22(21)2)41-10-8-25-27(18-41)36-31(44-19-23-17-32(33,34)20-38(23)3)37-30(25)40-13-11-39(12-14-40)28(42)6-5-15-43-4/h5-7,9,16,23,35H,8,10-15,17-20H2,1-4H3/b6-5+.
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-methoxybut-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-methoxybut-2-en-1-one has a molecular weight of 609.72 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxybut-2-en-1-one is sourced from PubChem (CID 138611353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).