3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide

C25H32N6O5S — CID 57441869

IUPAC3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(S(=O)(=O)NCCO)c3)nc2n1
InChIInChI=1S/C25H32N6O5S/c1-17-15-35-12-9-30(17)24-21-6-7-22(19-4-3-5-20(14-19)37(33,34)26-8-11-32)27-23(21)28-25(29-24)31-10-13-36-16-18(31)2/h3-7,14,17-18,26,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyKKTSOFXCPJNABK-ROUUACIJSA-N
MW528.64 g/mol
LogP1.41
Rot. Bonds7

About 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 57441869) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID57441869
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(S(=O)(=O)NCCO)c3)nc2n1
InChIInChI=1S/C25H32N6O5S/c1-17-15-35-12-9-30(17)24-21-6-7-22(19-4-3-5-20(14-19)37(33,34)26-8-11-32)27-23(21)28-25(29-24)31-10-13-36-16-18(31)2/h3-7,14,17-18,26,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyKKTSOFXCPJNABK-ROUUACIJSA-N
XLogP1.41
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 57441869) is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(S(=O)(=O)NCCO)c3)nc2n1.
What is the InChIKey of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is KKTSOFXCPJNABK-ROUUACIJSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-17-15-35-12-9-30(17)24-21-6-7-22(19-4-3-5-20(14-19)37(33,34)26-8-11-32)27-23(21)28-25(29-24)31-10-13-36-16-18(31)2/h3-7,14,17-18,26,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 528.64 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 57441869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).