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

C24H23FN8O2S — CID 58398908

IUPACN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Cc4cn(C)cn4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)cc1
InChIInChI=1S/C24H23FN8O2S/c1-15-4-6-19(7-5-15)36(34,35)33-9-8-20-21(10-18-13-32(3)14-28-18)30-24(31-23(20)33)29-16(2)22-26-11-17(25)12-27-22/h4-9,11-14,16H,10H2,1-3H3,(H,29,30,31)/t16-/m0/s1
InChIKeyJTZDXLGYQZBQRV-INIZCTEOSA-N
MW506.57 g/mol
LogP3.40
Rot. Bonds7

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

N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 58398908) has the molecular formula C24H23FN8O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-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]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID58398908
Molecular FormulaC24H23FN8O2S
Molecular Weight506.57 g/mol
Exact Mass506.16
IUPAC NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Cc4cn(C)cn4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)cc1
InChIInChI=1S/C24H23FN8O2S/c1-15-4-6-19(7-5-15)36(34,35)33-9-8-20-21(10-18-13-32(3)14-28-18)30-24(31-23(20)33)29-16(2)22-26-11-17(25)12-27-22/h4-9,11-14,16H,10H2,1-3H3,(H,29,30,31)/t16-/m0/s1
InChIKeyJTZDXLGYQZBQRV-INIZCTEOSA-N
XLogP3.40
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-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. 3b
CID 6539025
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-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]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 58398908) is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-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]-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]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2ccc3c(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]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is JTZDXLGYQZBQRV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23FN8O2S/c1-15-4-6-19(7-5-15)36(34,35)33-9-8-20-21(10-18-13-32(3)14-28-18)30-24(31-23(20)33)29-16(2)22-26-11-17(25)12-27-22/h4-9,11-14,16H,10H2,1-3H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 506.57 g/mol, XLogP of 3.40, 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]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58398908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).