N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C25H25FN8O2S — CID 58398903

IUPACN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2c(C)cc3c(Cc4cn(C)cn4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)cc1
InChIInChI=1S/C25H25FN8O2S/c1-15-5-7-20(8-6-15)37(35,36)34-16(2)9-21-22(10-19-13-33(4)14-29-19)31-25(32-24(21)34)30-17(3)23-27-11-18(26)12-28-23/h5-9,11-14,17H,10H2,1-4H3,(H,30,31,32)/t17-/m0/s1
InChIKeyKLUWCJQFKSYNRD-KRWDZBQOSA-N
MW520.59 g/mol
LogP3.71
Rot. Bonds7

About N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 58398903) has the molecular formula C25H25FN8O2S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID58398903
Molecular FormulaC25H25FN8O2S
Molecular Weight520.59 g/mol
Exact Mass520.18
IUPAC NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2c(C)cc3c(Cc4cn(C)cn4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)cc1
InChIInChI=1S/C25H25FN8O2S/c1-15-5-7-20(8-6-15)37(35,36)34-16(2)9-21-22(10-19-13-33(4)14-29-19)31-25(32-24(21)34)30-17(3)23-27-11-18(26)12-28-23/h5-9,11-14,17H,10H2,1-4H3,(H,30,31,32)/t17-/m0/s1
InChIKeyKLUWCJQFKSYNRD-KRWDZBQOSA-N
XLogP3.71
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

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DB-02197
CID 5288527
BB-823
CID 9954410
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
CID 137348299
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3c
CID 6539026
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
Sulfonamide deriv. 3e
CID 6539028
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 58398903) is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cc4cn(C)cn4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)cc1.
What is the InChIKey of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KLUWCJQFKSYNRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN8O2S/c1-15-5-7-20(8-6-15)37(35,36)34-16(2)9-21-22(10-19-13-33(4)14-29-19)31-25(32-24(21)34)30-17(3)23-27-11-18(26)12-28-23/h5-9,11-14,17H,10H2,1-4H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 520.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58398903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).