1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide

C24H31N7O — CID 70658011

IUPAC1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2ccc(Nc3nc(NC4CCC4)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H31N7O/c1-30(2)23(32)16-11-14-31(15-12-16)19-8-6-18(7-9-19)27-24-28-21-20(10-13-25-21)22(29-24)26-17-4-3-5-17/h6-10,13,16-17H,3-5,11-12,14-15H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyWYIDYRKUBKTLRM-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.97
Rot. Bonds6

About 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide

1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 70658011) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID70658011
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2ccc(Nc3nc(NC4CCC4)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H31N7O/c1-30(2)23(32)16-11-14-31(15-12-16)19-8-6-18(7-9-19)27-24-28-21-20(10-13-25-21)22(29-24)26-17-4-3-5-17/h6-10,13,16-17H,3-5,11-12,14-15H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyWYIDYRKUBKTLRM-UHFFFAOYSA-N
XLogP3.97
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
CID 143436974
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175393899
7-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 16657328
methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 139271671
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 168769346
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide (CID 70658011) is 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(c2ccc(Nc3nc(NC4CCC4)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is WYIDYRKUBKTLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-30(2)23(32)16-11-14-31(15-12-16)19-8-6-18(7-9-19)27-24-28-21-20(10-13-25-21)22(29-24)26-17-4-3-5-17/h6-10,13,16-17H,3-5,11-12,14-15H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 70658011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).