1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C31H34N8O — CID 177130064

IUPAC1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc3c(NC4=CCC(Cc5ccc6c(c5)ncn6C)C(C)=C4)ncnc3cn2)C(C)C1
InChIInChI=1S/C31H34N8O/c1-5-30(40)38-10-11-39(21(3)17-38)29-15-25-27(16-32-29)33-18-34-31(25)36-24-8-7-23(20(2)12-24)13-22-6-9-28-26(14-22)35-19-37(28)4/h5-6,8-9,12,14-16,18-19,21,23H,1,7,10-11,13,17H2,2-4H3,(H,33,34,36)
InChIKeyRNWULMSFAKEILO-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.64
Rot. Bonds6

About 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 177130064) has the molecular formula C31H34N8O and a molecular weight of 534.67 g/mol. Its IUPAC name is 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID177130064
Molecular FormulaC31H34N8O
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc3c(NC4=CCC(Cc5ccc6c(c5)ncn6C)C(C)=C4)ncnc3cn2)C(C)C1
InChIInChI=1S/C31H34N8O/c1-5-30(40)38-10-11-39(21(3)17-38)29-15-25-27(16-32-29)33-18-34-31(25)36-24-8-7-23(20(2)12-24)13-22-6-9-28-26(14-22)35-19-37(28)4/h5-6,8-9,12,14-16,18-19,21,23H,1,7,10-11,13,17H2,2-4H3,(H,33,34,36)
InChIKeyRNWULMSFAKEILO-UHFFFAOYSA-N
XLogP4.64
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 177130064) is 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cc3c(NC4=CCC(Cc5ccc6c(c5)ncn6C)C(C)=C4)ncnc3cn2)C(C)C1.
What is the InChIKey of 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RNWULMSFAKEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O/c1-5-30(40)38-10-11-39(21(3)17-38)29-15-25-27(16-32-29)33-18-34-31(25)36-24-8-7-23(20(2)12-24)13-22-6-9-28-26(14-22)35-19-37(28)4/h5-6,8-9,12,14-16,18-19,21,23H,1,7,10-11,13,17H2,2-4H3,(H,33,34,36).
What are the key properties of 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 534.67 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[4-[[5-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]cyclohexa-1,5-dien-1-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177130064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).