3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide

C30H30F2N6O4S — CID 86272487

IUPAC3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOC[C@H]3C)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C30H30F2N6O4S/c1-18-17-42-11-10-38(18)30-23-14-20(22-5-3-6-24(26(22)32)37-43(39,40)12-4-8-31)15-25(41-2)27(23)35-29(36-30)21-13-19-7-9-33-28(19)34-16-21/h3,5-7,9,13-16,18,37H,4,8,10-12,17H2,1-2H3,(H,33,34)/t18-/m1/s1
InChIKeyDIAMMAIIQWKBTP-GOSISDBHSA-N
MW608.67 g/mol
LogP5.31
Rot. Bonds9

About 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide

3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 86272487) has the molecular formula C30H30F2N6O4S and a molecular weight of 608.67 g/mol. Its IUPAC name is 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID86272487
Molecular FormulaC30H30F2N6O4S
Molecular Weight608.67 g/mol
Exact Mass608.20
IUPAC Name3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOC[C@H]3C)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C30H30F2N6O4S/c1-18-17-42-11-10-38(18)30-23-14-20(22-5-3-6-24(26(22)32)37-43(39,40)12-4-8-31)15-25(41-2)27(23)35-29(36-30)21-13-19-7-9-33-28(19)34-16-21/h3,5-7,9,13-16,18,37H,4,8,10-12,17H2,1-2H3,(H,33,34)/t18-/m1/s1
InChIKeyDIAMMAIIQWKBTP-GOSISDBHSA-N
XLogP5.31
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide (CID 86272487) is 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide is COc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOC[C@H]3C)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is DIAMMAIIQWKBTP-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30F2N6O4S/c1-18-17-42-11-10-38(18)30-23-14-20(22-5-3-6-24(26(22)32)37-43(39,40)12-4-8-31)15-25(41-2)27(23)35-29(36-30)21-13-19-7-9-33-28(19)34-16-21/h3,5-7,9,13-16,18,37H,4,8,10-12,17H2,1-2H3,(H,33,34)/t18-/m1/s1.
What are the key properties of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 608.67 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 86272487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).