3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile

C23H23N7S — CID 25261537

IUPAC3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCc1cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ccc23)sc1C#N
InChIInChI=1S/C23H23N7S/c1-15-12-19(31-20(15)14-24)21-18-6-7-25-22(18)28-23(27-21)26-16-4-3-5-17(13-16)30-10-8-29(2)9-11-30/h3-7,12-13H,8-11H2,1-2H3,(H2,25,26,27,28)
InChIKeyNDVPYEKAMZUSIY-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.36
Rot. Bonds4

About 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile

3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 25261537) has the molecular formula C23H23N7S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID25261537
Molecular FormulaC23H23N7S
Molecular Weight429.55 g/mol
Exact Mass429.17
IUPAC Name3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCc1cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ccc23)sc1C#N
InChIInChI=1S/C23H23N7S/c1-15-12-19(31-20(15)14-24)21-18-6-7-25-22(18)28-23(27-21)26-16-4-3-5-17(13-16)30-10-8-29(2)9-11-30/h3-7,12-13H,8-11H2,1-2H3,(H2,25,26,27,28)
InChIKeyNDVPYEKAMZUSIY-UHFFFAOYSA-N
XLogP4.36
TPSA83.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25261701
[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 68860717
2-(methylamino)-1-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 143790343
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25262454
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 71019257
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
N-[3-(4-methylpiperazin-1-yl)phenyl]-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774120
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123487357
4-N-(2,6-dimethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175425727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile (CID 25261537) is 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile is Cc1cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ccc23)sc1C#N.
What is the InChIKey of 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is NDVPYEKAMZUSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7S/c1-15-12-19(31-20(15)14-24)21-18-6-7-25-22(18)28-23(27-21)26-16-4-3-5-17(13-16)30-10-8-29(2)9-11-30/h3-7,12-13H,8-11H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile?
3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 429.55 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 25261537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).