7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C22H30N6 — CID 44526804

IUPAC7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cc(Nc2ncc3c(n2)N(C2CCC2)CC3)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H30N6/c1-16-14-18(6-7-20(16)27-12-10-26(2)11-13-27)24-22-23-15-17-8-9-28(21(17)25-22)19-4-3-5-19/h6-7,14-15,19H,3-5,8-13H2,1-2H3,(H,23,24,25)
InChIKeyRMOQYDGYDXSLEM-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.20
Rot. Bonds4

About 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 44526804) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID44526804
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cc(Nc2ncc3c(n2)N(C2CCC2)CC3)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H30N6/c1-16-14-18(6-7-20(16)27-12-10-26(2)11-13-27)24-22-23-15-17-8-9-28(21(17)25-22)19-4-3-5-19/h6-7,14-15,19H,3-5,8-13H2,1-2H3,(H,23,24,25)
InChIKeyRMOQYDGYDXSLEM-UHFFFAOYSA-N
XLogP3.20
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 130308264
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
cis-(1R,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1R,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 157393807
trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 59381783
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol
CID 176715237
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane
CID 176715236
trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58320383
(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
CID 156524051

Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 44526804) is 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is Cc1cc(Nc2ncc3c(n2)N(C2CCC2)CC3)ccc1N1CCN(C)CC1.
What is the InChIKey of 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RMOQYDGYDXSLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-16-14-18(6-7-20(16)27-12-10-26(2)11-13-27)24-22-23-15-17-8-9-28(21(17)25-22)19-4-3-5-19/h6-7,14-15,19H,3-5,8-13H2,1-2H3,(H,23,24,25).
What are the key properties of 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 378.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 44526804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).