N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide

C24H29FN6O4S — CID 57441881

IUPACN-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(NS(C)(=O)=O)c3)nc2n1
InChIInChI=1S/C24H29FN6O4S/c1-15-13-34-10-8-30(15)23-18-5-7-20(17-4-6-19(25)21(12-17)29-36(3,32)33)26-22(18)27-24(28-23)31-9-11-35-14-16(31)2/h4-7,12,15-16,29H,8-11,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyLLGOOPAYPZWRGF-HOTGVXAUSA-N
MW516.60 g/mol
LogP2.65
Rot. Bonds5

About N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide

N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 57441881) has the molecular formula C24H29FN6O4S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID57441881
Molecular FormulaC24H29FN6O4S
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC NameN-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(NS(C)(=O)=O)c3)nc2n1
InChIInChI=1S/C24H29FN6O4S/c1-15-13-34-10-8-30(15)23-18-5-7-20(17-4-6-19(25)21(12-17)29-36(3,32)33)26-22(18)27-24(28-23)31-9-11-35-14-16(31)2/h4-7,12,15-16,29H,8-11,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyLLGOOPAYPZWRGF-HOTGVXAUSA-N
XLogP2.65
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide (CID 57441881) is N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(NS(C)(=O)=O)c3)nc2n1.
What is the InChIKey of N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is LLGOOPAYPZWRGF-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H29FN6O4S/c1-15-13-34-10-8-30(15)23-18-5-7-20(17-4-6-19(25)21(12-17)29-36(3,32)33)26-22(18)27-24(28-23)31-9-11-35-14-16(31)2/h4-7,12,15-16,29H,8-11,13-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide?
N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 516.60 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 57441881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).