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

C25H32N6O5S — CID 57442011

IUPACN-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(NS(=O)(=O)CCO)c3)nc2n1
InChIInChI=1S/C25H32N6O5S/c1-17-15-35-11-8-30(17)24-21-6-7-22(19-4-3-5-20(14-19)29-37(33,34)13-10-32)26-23(21)27-25(28-24)31-9-12-36-16-18(31)2/h3-7,14,17-18,29,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYLOXUZOPCIEPPK-ROUUACIJSA-N
MW528.64 g/mol
LogP1.88
Rot. Bonds7

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

N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 57442011) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID57442011
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC NameN-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(NS(=O)(=O)CCO)c3)nc2n1
InChIInChI=1S/C25H32N6O5S/c1-17-15-35-11-8-30(17)24-21-6-7-22(19-4-3-5-20(14-19)29-37(33,34)13-10-32)26-23(21)27-25(28-24)31-9-12-36-16-18(31)2/h3-7,14,17-18,29,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYLOXUZOPCIEPPK-ROUUACIJSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide (CID 57442011) is N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(NS(=O)(=O)CCO)c3)nc2n1.
What is the InChIKey of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is YLOXUZOPCIEPPK-ROUUACIJSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-17-15-35-11-8-30(17)24-21-6-7-22(19-4-3-5-20(14-19)29-37(33,34)13-10-32)26-23(21)27-25(28-24)31-9-12-36-16-18(31)2/h3-7,14,17-18,29,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide?
N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 528.64 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 57442011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).