7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile

C25H33N7 — CID 58015942

IUPAC7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC(C)n1c(C#N)c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc21
InChIInChI=1S/C25H33N7/c1-6-17(2)32-23(15-26)18(3)22-16-27-25(29-24(22)32)28-19-7-9-21(10-8-19)31-13-11-20(12-14-31)30(4)5/h7-10,16-17,20H,6,11-14H2,1-5H3,(H,27,28,29)
InChIKeyCWUZBDOBOMWKFO-UHFFFAOYSA-N
MW431.59 g/mol
LogP4.86
Rot. Bonds6

About 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 58015942) has the molecular formula C25H33N7 and a molecular weight of 431.59 g/mol. Its IUPAC name is 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID58015942
Molecular FormulaC25H33N7
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Name7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC(C)n1c(C#N)c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc21
InChIInChI=1S/C25H33N7/c1-6-17(2)32-23(15-26)18(3)22-16-27-25(29-24(22)32)28-19-7-9-21(10-8-19)31-13-11-20(12-14-31)30(4)5/h7-10,16-17,20H,6,11-14H2,1-5H3,(H,27,28,29)
InChIKeyCWUZBDOBOMWKFO-UHFFFAOYSA-N
XLogP4.86
TPSA73.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729690
8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300079
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 167777879
7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 147396230
7-cyclopentyl-N,N,5-trimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 59290955
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132115
3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one
CID 144643432
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893
8-hex-3-yn-2-yl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374890

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 58015942) is 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile is CCC(C)n1c(C#N)c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc21.
What is the InChIKey of 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CWUZBDOBOMWKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7/c1-6-17(2)32-23(15-26)18(3)22-16-27-25(29-24(22)32)28-19-7-9-21(10-8-19)31-13-11-20(12-14-31)30(4)5/h7-10,16-17,20H,6,11-14H2,1-5H3,(H,27,28,29).
What are the key properties of 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile?
7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 431.59 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 58015942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).