[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone

C24H28N6O3S — CID 155310904

IUPAC[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CS(=O)(=O)N1CC[C@@H](c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C24H28N6O3S/c1-3-34(32,33)30-13-10-18(14-30)21-19(20-22(25)26-15-27-23(20)28(21)2)16-6-8-17(9-7-16)24(31)29-11-4-5-12-29/h3,6-9,15,18H,1,4-5,10-14H2,2H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyUKNCJPMWZFEIRW-GOSISDBHSA-N
MW480.59 g/mol
LogP2.72
Rot. Bonds5

About [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 155310904) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID155310904
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CS(=O)(=O)N1CC[C@@H](c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C24H28N6O3S/c1-3-34(32,33)30-13-10-18(14-30)21-19(20-22(25)26-15-27-23(20)28(21)2)16-6-8-17(9-7-16)24(31)29-11-4-5-12-29/h3,6-9,15,18H,1,4-5,10-14H2,2H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyUKNCJPMWZFEIRW-GOSISDBHSA-N
XLogP2.72
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309051
N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide
CID 155310219
1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309368
5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one
CID 155310895
1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309052
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide
CID 155310653
N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722932
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide
CID 155309259
(E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide
CID 155309360
1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155309141
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
1-[4-[4-[4-amino-7-methyl-5-(4-pyrazin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155308794

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 155310904) is [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone is C=CS(=O)(=O)N1CC[C@@H](c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)C1.
What is the InChIKey of [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UKNCJPMWZFEIRW-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-3-34(32,33)30-13-10-18(14-30)21-19(20-22(25)26-15-27-23(20)28(21)2)16-6-8-17(9-7-16)24(31)29-11-4-5-12-29/h3,6-9,15,18H,1,4-5,10-14H2,2H3,(H2,25,26,27)/t18-/m1/s1.
What are the key properties of [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 480.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155310904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).