[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone

C25H22ClFN6O — CID 71180155

IUPAC[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C25H22ClFN6O/c1-32-9-11-33(12-10-32)25(34)16-4-7-22-19(13-16)24(29-18-5-6-21(27)20(26)14-18)31-23(30-22)17-3-2-8-28-15-17/h2-8,13-15H,9-12H2,1H3,(H,29,30,31)
InChIKeyIZHSCHWIBNFVFN-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.62
Rot. Bonds4

About [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71180155) has the molecular formula C25H22ClFN6O and a molecular weight of 476.94 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71180155
Molecular FormulaC25H22ClFN6O
Molecular Weight476.94 g/mol
Exact Mass476.15
IUPAC Name[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C25H22ClFN6O/c1-32-9-11-33(12-10-32)25(34)16-4-7-22-19(13-16)24(29-18-5-6-21(27)20(26)14-18)31-23(30-22)17-3-2-8-28-15-17/h2-8,13-15H,9-12H2,1H3,(H,29,30,31)
InChIKeyIZHSCHWIBNFVFN-UHFFFAOYSA-N
XLogP4.62
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 71180155) is [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)CC1.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IZHSCHWIBNFVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O/c1-32-9-11-33(12-10-32)25(34)16-4-7-22-19(13-16)24(29-18-5-6-21(27)20(26)14-18)31-23(30-22)17-3-2-8-28-15-17/h2-8,13-15H,9-12H2,1H3,(H,29,30,31).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 476.94 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71180155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).