1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C23H29N7O — CID 70657888

IUPAC1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NC4CCC4)c4c(C)c[nH]c4n3)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-15-14-24-21-20(15)22(25-17-4-3-5-17)28-23(27-21)26-18-6-8-19(9-7-18)30-12-10-29(11-13-30)16(2)31/h6-9,14,17H,3-5,10-13H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyWQFGRRQKLCLGIV-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 70657888) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID70657888
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NC4CCC4)c4c(C)c[nH]c4n3)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-15-14-24-21-20(15)22(25-17-4-3-5-17)28-23(27-21)26-18-6-8-19(9-7-18)30-12-10-29(11-13-30)16(2)31/h6-9,14,17H,3-5,10-13H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyWQFGRRQKLCLGIV-UHFFFAOYSA-N
XLogP3.64
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.64
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

1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 175901632
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 70658011
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 164974541
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
CID 177107911
5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 70657888) is 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(NC4CCC4)c4c(C)c[nH]c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is WQFGRRQKLCLGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-15-14-24-21-20(15)22(25-17-4-3-5-17)28-23(27-21)26-18-6-8-19(9-7-18)30-12-10-29(11-13-30)16(2)31/h6-9,14,17H,3-5,10-13H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70657888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).