6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline

C27H29ClN6O2 — CID 146551323

IUPAC6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline
SMILESC=CCN1CCN(c2nc(OC3CCOC3)nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H29ClN6O2/c1-3-7-33-8-10-34(11-9-33)26-20-13-22(28)19(25-17(2)4-5-23-21(25)15-29-32-23)14-24(20)30-27(31-26)36-18-6-12-35-16-18/h3-5,13-15,18H,1,6-12,16H2,2H3,(H,29,32)
InChIKeyHXDYWWMSHIMHDE-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.61
Rot. Bonds6

About 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline

6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline (PubChem CID 146551323) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline
PubChem CID146551323
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline
SMILESC=CCN1CCN(c2nc(OC3CCOC3)nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H29ClN6O2/c1-3-7-33-8-10-34(11-9-33)26-20-13-22(28)19(25-17(2)4-5-23-21(25)15-29-32-23)14-24(20)30-27(31-26)36-18-6-12-35-16-18/h3-5,13-15,18H,1,6-12,16H2,2H3,(H,29,32)
InChIKeyHXDYWWMSHIMHDE-UHFFFAOYSA-N
XLogP4.61
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline?
The IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline (CID 146551323) is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline?
The canonical SMILES for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline is C=CCN1CCN(c2nc(OC3CCOC3)nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline?
The InChIKey is HXDYWWMSHIMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-3-7-33-8-10-34(11-9-33)26-20-13-22(28)19(25-17(2)4-5-23-21(25)15-29-32-23)14-24(20)30-27(31-26)36-18-6-12-35-16-18/h3-5,13-15,18H,1,6-12,16H2,2H3,(H,29,32).
What are the key properties of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline?
6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline has a molecular weight of 505.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(oxolan-3-yloxy)-4-(4-prop-2-enylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 146551323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).