(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one

C28H24N6O — CID 159952783

IUPAC(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one
SMILESC=C/C=C(\C=C)CC(=O)c1cc2ccc(-c3nccc(Nc4ccc5n[nH]c(C)c5c4)n3)cc2[nH]1
InChIInChI=1S/C28H24N6O/c1-4-6-18(5-2)13-26(35)25-14-19-7-8-20(15-24(19)31-25)28-29-12-11-27(32-28)30-21-9-10-23-22(16-21)17(3)33-34-23/h4-12,14-16,31H,1-2,13H2,3H3,(H,33,34)(H,29,30,32)/b18-6+
InChIKeyOCIBLCSBJDNQBB-NGYBGAFCSA-N
MW460.54 g/mol
LogP6.42
Rot. Bonds8

About (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one

(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one (PubChem CID 159952783) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one
PubChem CID159952783
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one
SMILESC=C/C=C(\C=C)CC(=O)c1cc2ccc(-c3nccc(Nc4ccc5n[nH]c(C)c5c4)n3)cc2[nH]1
InChIInChI=1S/C28H24N6O/c1-4-6-18(5-2)13-26(35)25-14-19-7-8-20(15-24(19)31-25)28-29-12-11-27(32-28)30-21-9-10-23-22(16-21)17(3)33-34-23/h4-12,14-16,31H,1-2,13H2,3H3,(H,33,34)(H,29,30,32)/b18-6+
InChIKeyOCIBLCSBJDNQBB-NGYBGAFCSA-N
XLogP6.42
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one?
The IUPAC name of (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one (CID 159952783) is (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one.
What is the SMILES notation for (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one?
The canonical SMILES for (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one is C=C/C=C(\C=C)CC(=O)c1cc2ccc(-c3nccc(Nc4ccc5n[nH]c(C)c5c4)n3)cc2[nH]1.
What is the InChIKey of (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one?
The InChIKey is OCIBLCSBJDNQBB-NGYBGAFCSA-N. The full InChI is InChI=1S/C28H24N6O/c1-4-6-18(5-2)13-26(35)25-14-19-7-8-20(15-24(19)31-25)28-29-12-11-27(32-28)30-21-9-10-23-22(16-21)17(3)33-34-23/h4-12,14-16,31H,1-2,13H2,3H3,(H,33,34)(H,29,30,32)/b18-6+.
What are the key properties of (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one?
(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one has a molecular weight of 460.54 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one is sourced from PubChem (CID 159952783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).