[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C24H19ClFN5O3S — CID 71180624

IUPAC[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H19ClFN5O3S/c25-19-13-17(4-6-20(19)26)28-23-18-5-3-15(24(32)31-8-10-35(33,34)11-9-31)12-21(18)29-22(30-23)16-2-1-7-27-14-16/h1-7,12-14H,8-11H2,(H,28,29,30)
InChIKeyNEAGLPCYJJIDFP-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.10
Rot. Bonds4

About [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 71180624) has the molecular formula C24H19ClFN5O3S and a molecular weight of 511.97 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID71180624
Molecular FormulaC24H19ClFN5O3S
Molecular Weight511.97 g/mol
Exact Mass511.09
IUPAC Name[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H19ClFN5O3S/c25-19-13-17(4-6-20(19)26)28-23-18-5-3-15(24(32)31-8-10-35(33,34)11-9-31)12-21(18)29-22(30-23)16-2-1-7-27-14-16/h1-7,12-14H,8-11H2,(H,28,29,30)
InChIKeyNEAGLPCYJJIDFP-UHFFFAOYSA-N
XLogP4.10
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 71180624) is [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1ccc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is NEAGLPCYJJIDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O3S/c25-19-13-17(4-6-20(19)26)28-23-18-5-3-15(24(32)31-8-10-35(33,34)11-9-31)12-21(18)29-22(30-23)16-2-1-7-27-14-16/h1-7,12-14H,8-11H2,(H,28,29,30).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 511.97 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 71180624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).