N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide

C29H20F3N7O — CID 54156917

IUPACN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide
SMILESO=C(C=CC(F)(F)F)Nc1cc2c(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)ncnc2cn1
InChIInChI=1S/C29H20F3N7O/c30-29(31,32)11-10-27(40)37-26-12-21-25(14-33-26)34-17-35-28(21)36-23-13-24-22(19-8-4-5-9-20(19)23)16-39(38-24)15-18-6-2-1-3-7-18/h1-14,16-17H,15H2,(H,33,37,40)(H,34,35,36)
InChIKeyOLSNCEYPRPLBNV-UHFFFAOYSA-N
MW539.52 g/mol
LogP6.38
Rot. Bonds6

About N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide (PubChem CID 54156917) has the molecular formula C29H20F3N7O and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide
PubChem CID54156917
Molecular FormulaC29H20F3N7O
Molecular Weight539.52 g/mol
Exact Mass539.17
IUPAC NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide
SMILESO=C(C=CC(F)(F)F)Nc1cc2c(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)ncnc2cn1
InChIInChI=1S/C29H20F3N7O/c30-29(31,32)11-10-27(40)37-26-12-21-25(14-33-26)34-17-35-28(21)36-23-13-24-22(19-8-4-5-9-20(19)23)16-39(38-24)15-18-6-2-1-3-7-18/h1-14,16-17H,15H2,(H,33,37,40)(H,34,35,36)
InChIKeyOLSNCEYPRPLBNV-UHFFFAOYSA-N
XLogP6.38
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide (CID 54156917) is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide is O=C(C=CC(F)(F)F)Nc1cc2c(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)ncnc2cn1.
What is the InChIKey of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is OLSNCEYPRPLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N7O/c30-29(31,32)11-10-27(40)37-26-12-21-25(14-33-26)34-17-35-28(21)36-23-13-24-22(19-8-4-5-9-20(19)23)16-39(38-24)15-18-6-2-1-3-7-18/h1-14,16-17H,15H2,(H,33,37,40)(H,34,35,36).
What are the key properties of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide?
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 539.52 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 54156917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).