[4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

C23H23N7O3S — CID 24750404

IUPAC[4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccnc(N)n3)nccc12
InChIInChI=1S/C23H23N7O3S/c1-15-14-29(22(31)16-5-3-2-4-6-16)11-12-30(15)34(32,33)19-13-27-20-17(19)7-9-25-21(20)18-8-10-26-23(24)28-18/h2-10,13,15,27H,11-12,14H2,1H3,(H2,24,26,28)
InChIKeyBBKIJJQQYXXNIU-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.14
Rot. Bonds4

About [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

[4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 24750404) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID24750404
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name[4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccnc(N)n3)nccc12
InChIInChI=1S/C23H23N7O3S/c1-15-14-29(22(31)16-5-3-2-4-6-16)11-12-30(15)34(32,33)19-13-27-20-17(19)7-9-25-21(20)18-8-10-26-23(24)28-18/h2-10,13,15,27H,11-12,14H2,1H3,(H2,24,26,28)
InChIKeyBBKIJJQQYXXNIU-UHFFFAOYSA-N
XLogP2.14
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
CID 454732
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-(4-benzoylpiperazin-1-yl)-2-(4-pyrazin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729264
1-(4-benzoylpiperazin-1-yl)-2-[4-(2-pyridyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729283
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
CID 44230853
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
CID 44230854
2,6-difluoro-N-(2-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonamido)benzamide
CID 44230986
2,6-difluoro-N-(2-piperidin-3-yl-1H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonylamino)benzamide
CID 44230987
Phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 58395411
1-(4-benzoylpiperazin-1-yl)-2-[4-(4-pyridyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729265
1-(4-benzoylpiperazin-1-yl)-2-(4-pyrimidin-5-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729273

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 24750404) is [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccnc(N)n3)nccc12.
What is the InChIKey of [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is BBKIJJQQYXXNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-15-14-29(22(31)16-5-3-2-4-6-16)11-12-30(15)34(32,33)19-13-27-20-17(19)7-9-25-21(20)18-8-10-26-23(24)28-18/h2-10,13,15,27H,11-12,14H2,1H3,(H2,24,26,28).
What are the key properties of [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 477.55 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24750404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).