N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C31H32F2N6O4S — CID 86273430

IUPACN-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOC[C@H]3C)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C31H32F2N6O4S/c1-3-43-26-16-21(23-6-4-7-25(27(23)33)38-44(40,41)13-5-9-32)15-24-28(26)36-30(22-14-20-8-10-34-29(20)35-17-22)37-31(24)39-11-12-42-18-19(39)2/h4,6-8,10,14-17,19,38H,3,5,9,11-13,18H2,1-2H3,(H,34,35)/t19-/m1/s1
InChIKeyRRCKEUACSSHIDV-LJQANCHMSA-N
MW622.70 g/mol
LogP5.70
Rot. Bonds10

About N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86273430) has the molecular formula C31H32F2N6O4S and a molecular weight of 622.70 g/mol. Its IUPAC name is N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86273430
Molecular FormulaC31H32F2N6O4S
Molecular Weight622.70 g/mol
Exact Mass622.22
IUPAC NameN-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOC[C@H]3C)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C31H32F2N6O4S/c1-3-43-26-16-21(23-6-4-7-25(27(23)33)38-44(40,41)13-5-9-32)15-24-28(26)36-30(22-14-20-8-10-34-29(20)35-17-22)37-31(24)39-11-12-42-18-19(39)2/h4,6-8,10,14-17,19,38H,3,5,9,11-13,18H2,1-2H3,(H,34,35)/t19-/m1/s1
InChIKeyRRCKEUACSSHIDV-LJQANCHMSA-N
XLogP5.70
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86273430) is N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is CCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOC[C@H]3C)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is RRCKEUACSSHIDV-LJQANCHMSA-N. The full InChI is InChI=1S/C31H32F2N6O4S/c1-3-43-26-16-21(23-6-4-7-25(27(23)33)38-44(40,41)13-5-9-32)15-24-28(26)36-30(22-14-20-8-10-34-29(20)35-17-22)37-31(24)39-11-12-42-18-19(39)2/h4,6-8,10,14-17,19,38H,3,5,9,11-13,18H2,1-2H3,(H,34,35)/t19-/m1/s1.
What are the key properties of N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 622.70 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-ethoxy-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86273430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).