3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

C27H25F2N7O3S — CID 86274626

IUPAC3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCF)Nc1cccc(-c2ccc3nc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)c1F
InChIInChI=1S/C27H25F2N7O3S/c28-8-2-14-40(37,38)35-21-4-1-3-19(23(21)29)20-5-6-22-24(32-20)27(36-10-12-39-13-11-36)34-26(33-22)18-15-17-7-9-30-25(17)31-16-18/h1,3-7,9,15-16,35H,2,8,10-14H2,(H,30,31)
InChIKeyHCAUATRKBGECLJ-UHFFFAOYSA-N
MW565.61 g/mol
LogP4.31
Rot. Bonds8

About 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 86274626) has the molecular formula C27H25F2N7O3S and a molecular weight of 565.61 g/mol. Its IUPAC name is 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID86274626
Molecular FormulaC27H25F2N7O3S
Molecular Weight565.61 g/mol
Exact Mass565.17
IUPAC Name3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCF)Nc1cccc(-c2ccc3nc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)c1F
InChIInChI=1S/C27H25F2N7O3S/c28-8-2-14-40(37,38)35-21-4-1-3-19(23(21)29)20-5-6-22-24(32-20)27(36-10-12-39-13-11-36)34-26(33-22)18-15-17-7-9-30-25(17)31-16-18/h1,3-7,9,15-16,35H,2,8,10-14H2,(H,30,31)
InChIKeyHCAUATRKBGECLJ-UHFFFAOYSA-N
XLogP4.31
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (CID 86274626) is 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is O=S(=O)(CCCF)Nc1cccc(-c2ccc3nc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)c1F.
What is the InChIKey of 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is HCAUATRKBGECLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O3S/c28-8-2-14-40(37,38)35-21-4-1-3-19(23(21)29)20-5-6-22-24(32-20)27(36-10-12-39-13-11-36)34-26(33-22)18-15-17-7-9-30-25(17)31-16-18/h1,3-7,9,15-16,35H,2,8,10-14H2,(H,30,31).
What are the key properties of 3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
3-fluoro-N-[2-fluoro-3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 565.61 g/mol, XLogP of 4.31, 8 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-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 86274626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).