7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one

C21H17Cl2N7O2 — CID 166649439

IUPAC7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4c(Cl)c(Cl)cc5[nH]ncc45)ccc23)CC1
InChIInChI=1S/C21H17Cl2N7O2/c1-2-16(31)29-5-7-30(8-6-29)20-11-3-4-14(25-19(11)26-21(32)27-20)17-12-10-24-28-15(12)9-13(22)18(17)23/h2-4,9-10H,1,5-8H2,(H,24,28)(H,25,26,27,32)
InChIKeyHUTIUFWIRSDOKH-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.00
Rot. Bonds3

About 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one

7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 166649439) has the molecular formula C21H17Cl2N7O2 and a molecular weight of 470.32 g/mol. Its IUPAC name is 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID166649439
Molecular FormulaC21H17Cl2N7O2
Molecular Weight470.32 g/mol
Exact Mass469.08
IUPAC Name7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4c(Cl)c(Cl)cc5[nH]ncc45)ccc23)CC1
InChIInChI=1S/C21H17Cl2N7O2/c1-2-16(31)29-5-7-30(8-6-29)20-11-3-4-14(25-19(11)26-21(32)27-20)17-12-10-24-28-15(12)9-13(22)18(17)23/h2-4,9-10H,1,5-8H2,(H,24,28)(H,25,26,27,32)
InChIKeyHUTIUFWIRSDOKH-UHFFFAOYSA-N
XLogP3.00
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one (CID 166649439) is 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4c(Cl)c(Cl)cc5[nH]ncc45)ccc23)CC1.
What is the InChIKey of 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HUTIUFWIRSDOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N7O2/c1-2-16(31)29-5-7-30(8-6-29)20-11-3-4-14(25-19(11)26-21(32)27-20)17-12-10-24-28-15(12)9-13(22)18(17)23/h2-4,9-10H,1,5-8H2,(H,24,28)(H,25,26,27,32).
What are the key properties of 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one?
7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 470.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-dichloro-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 166649439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).