N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C26H27F2N7O3S — CID 86274868

IUPACN-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12
InChIInChI=1S/C26H27F2N7O3S/c1-16-15-38-12-11-35(16)26-24-21(32-25(33-26)17-6-9-22(29)30-14-17)8-7-19(31-24)18-4-2-5-20(23(18)28)34-39(36,37)13-3-10-27/h2,4-9,14,16,34H,3,10-13,15H2,1H3,(H2,29,30)/t16-/m1/s1
InChIKeyIOPPHACWXKLSDE-MRXNPFEDSA-N
MW555.61 g/mol
LogP3.80
Rot. Bonds8

About N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86274868) has the molecular formula C26H27F2N7O3S and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86274868
Molecular FormulaC26H27F2N7O3S
Molecular Weight555.61 g/mol
Exact Mass555.19
IUPAC NameN-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12
InChIInChI=1S/C26H27F2N7O3S/c1-16-15-38-12-11-35(16)26-24-21(32-25(33-26)17-6-9-22(29)30-14-17)8-7-19(31-24)18-4-2-5-20(23(18)28)34-39(36,37)13-3-10-27/h2,4-9,14,16,34H,3,10-13,15H2,1H3,(H2,29,30)/t16-/m1/s1
InChIKeyIOPPHACWXKLSDE-MRXNPFEDSA-N
XLogP3.80
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-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-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86274868) is N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12.
What is the InChIKey of N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is IOPPHACWXKLSDE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27F2N7O3S/c1-16-15-38-12-11-35(16)26-24-21(32-25(33-26)17-6-9-22(29)30-14-17)8-7-19(31-24)18-4-2-5-20(23(18)28)34-39(36,37)13-3-10-27/h2,4-9,14,16,34H,3,10-13,15H2,1H3,(H2,29,30)/t16-/m1/s1.
What are the key properties of N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 555.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-3-pyridinyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86274868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).