N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C26H27F2N7O4S — CID 86274619

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCOc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2cc1-c1cccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C26H27F2N7O4S/c1-38-22-13-21-19(12-18(22)17-4-2-5-20(23(17)28)34-40(36,37)11-3-6-27)25(35-7-9-39-10-8-35)33-24(32-21)16-14-30-26(29)31-15-16/h2,4-5,12-15,34H,3,6-11H2,1H3,(H2,29,30,31)
InChIKeyLXFIKCRGQNBFPG-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.42
Rot. Bonds9

About N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86274619) has the molecular formula C26H27F2N7O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86274619
Molecular FormulaC26H27F2N7O4S
Molecular Weight571.61 g/mol
Exact Mass571.18
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCOc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2cc1-c1cccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C26H27F2N7O4S/c1-38-22-13-21-19(12-18(22)17-4-2-5-20(23(17)28)34-40(36,37)11-3-6-27)25(35-7-9-39-10-8-35)33-24(32-21)16-14-30-26(29)31-15-16/h2,4-5,12-15,34H,3,6-11H2,1H3,(H2,29,30,31)
InChIKeyLXFIKCRGQNBFPG-UHFFFAOYSA-N
XLogP3.42
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86274619) is N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is COc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2cc1-c1cccc(NS(=O)(=O)CCCF)c1F.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is LXFIKCRGQNBFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4S/c1-38-22-13-21-19(12-18(22)17-4-2-5-20(23(17)28)34-40(36,37)11-3-6-27)25(35-7-9-39-10-8-35)33-24(32-21)16-14-30-26(29)31-15-16/h2,4-5,12-15,34H,3,6-11H2,1H3,(H2,29,30,31).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 571.61 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminopyrimidin-5-yl)-7-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86274619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).