2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one

C31H30N8O — CID 140999197

IUPAC2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one
SMILESCc1cccc(Nc2ncnc3c2ccn3C(C)C(=O)C(C)n2ccc3c(Nc4cccc(C)c4)ncnc32)c1
InChIInChI=1S/C31H30N8O/c1-19-7-5-9-23(15-19)36-28-25-11-13-38(30(25)34-17-32-28)21(3)27(40)22(4)39-14-12-26-29(33-18-35-31(26)39)37-24-10-6-8-20(2)16-24/h5-18,21-22H,1-4H3,(H,32,34,36)(H,33,35,37)
InChIKeyZSVHPVCTTQGWIE-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.67
Rot. Bonds8

About 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one

2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one (PubChem CID 140999197) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one
PubChem CID140999197
Molecular FormulaC31H30N8O
Molecular Weight530.64 g/mol
Exact Mass530.25
IUPAC Name2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one
SMILESCc1cccc(Nc2ncnc3c2ccn3C(C)C(=O)C(C)n2ccc3c(Nc4cccc(C)c4)ncnc32)c1
InChIInChI=1S/C31H30N8O/c1-19-7-5-9-23(15-19)36-28-25-11-13-38(30(25)34-17-32-28)21(3)27(40)22(4)39-14-12-26-29(33-18-35-31(26)39)37-24-10-6-8-20(2)16-24/h5-18,21-22H,1-4H3,(H,32,34,36)(H,33,35,37)
InChIKeyZSVHPVCTTQGWIE-UHFFFAOYSA-N
XLogP6.67
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
4-[3-(dimethylamino)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69034806
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242
N-[7-fluoro-4-(3-methylanilino)quinazolin-6-yl]acetamide
CID 19001462
1-(4-methoxyphenyl)-N-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661214
1,2-dimethyl-N-(3-methylphenyl)imidazo[4,5-g]quinazolin-8-amine
CID 15838095
6-chloro-5-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 63735421
N-(3-methylphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756034
6-N-ethyl-4-N-(3-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80755254
N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 171352810
N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 22460891

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one (CID 140999197) is 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one is Cc1cccc(Nc2ncnc3c2ccn3C(C)C(=O)C(C)n2ccc3c(Nc4cccc(C)c4)ncnc32)c1.
What is the InChIKey of 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one?
The InChIKey is ZSVHPVCTTQGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-19-7-5-9-23(15-19)36-28-25-11-13-38(30(25)34-17-32-28)21(3)27(40)22(4)39-14-12-26-29(33-18-35-31(26)39)37-24-10-6-8-20(2)16-24/h5-18,21-22H,1-4H3,(H,32,34,36)(H,33,35,37).
What are the key properties of 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one?
2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one has a molecular weight of 530.64 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one is sourced from PubChem (CID 140999197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).