N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine

C26H25ClFN5O2S — CID 71181143

IUPACN-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESO=S1(=O)CCN(CCCc2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C26H25ClFN5O2S/c27-22-16-20(6-7-23(22)28)30-26-21-15-18(3-2-10-33-11-13-36(34,35)14-12-33)5-8-24(21)31-25(32-26)19-4-1-9-29-17-19/h1,4-9,15-17H,2-3,10-14H2,(H,30,31,32)
InChIKeyPRQMBLKWKIZGKV-UHFFFAOYSA-N
MW526.04 g/mol
LogP4.89
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71181143) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71181143
Molecular FormulaC26H25ClFN5O2S
Molecular Weight526.04 g/mol
Exact Mass525.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESO=S1(=O)CCN(CCCc2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C26H25ClFN5O2S/c27-22-16-20(6-7-23(22)28)30-26-21-15-18(3-2-10-33-11-13-36(34,35)14-12-33)5-8-24(21)31-25(32-26)19-4-1-9-29-17-19/h1,4-9,15-17H,2-3,10-14H2,(H,30,31,32)
InChIKeyPRQMBLKWKIZGKV-UHFFFAOYSA-N
XLogP4.89
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine (CID 71181143) is N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine is O=S1(=O)CCN(CCCc2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is PRQMBLKWKIZGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c27-22-16-20(6-7-23(22)28)30-26-21-15-18(3-2-10-33-11-13-36(34,35)14-12-33)5-8-24(21)31-25(32-26)19-4-1-9-29-17-19/h1,4-9,15-17H,2-3,10-14H2,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 526.04 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).