1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone

C25H35N7O — CID 58015858

IUPAC1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESC=C1N(C(CC)CC)c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cn3)ncc2C1(C)C
InChIInChI=1S/C25H35N7O/c1-7-19(8-2)32-17(3)25(5,6)21-16-27-24(29-23(21)32)28-22-10-9-20(15-26-22)31-13-11-30(12-14-31)18(4)33/h9-10,15-16,19H,3,7-8,11-14H2,1-2,4-6H3,(H,26,27,28,29)
InChIKeyPYUWQWUBQZEALW-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.08
Rot. Bonds6

About 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58015858) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID58015858
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESC=C1N(C(CC)CC)c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cn3)ncc2C1(C)C
InChIInChI=1S/C25H35N7O/c1-7-19(8-2)32-17(3)25(5,6)21-16-27-24(29-23(21)32)28-22-10-9-20(15-26-22)31-13-11-30(12-14-31)18(4)33/h9-10,15-16,19H,3,7-8,11-14H2,1-2,4-6H3,(H,26,27,28,29)
InChIKeyPYUWQWUBQZEALW-UHFFFAOYSA-N
XLogP4.08
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58015776
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-methylpropanamide
CID 113026142
tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one
CID 158763510
1-[4-[6-[(6-acetyl-5-methyl-7-oxo-8-pentan-3-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentane-1,4-dione
CID 177189037
1-[4-[6-[(4-imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 155470839
1-[4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83131846
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-buta-1,3-dien-2-yl-3-fluorophenyl)acetamide
CID 91261935
1-[4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
CID 155470966
(2R)-2-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)butanamide
CID 94809238
(2S)-2-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)butanamide
CID 94809239
1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70950970
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 58015858) is 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone is C=C1N(C(CC)CC)c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cn3)ncc2C1(C)C.
What is the InChIKey of 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is PYUWQWUBQZEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-7-19(8-2)32-17(3)25(5,6)21-16-27-24(29-23(21)32)28-22-10-9-20(15-26-22)31-13-11-30(12-14-31)18(4)33/h9-10,15-16,19H,3,7-8,11-14H2,1-2,4-6H3,(H,26,27,28,29).
What are the key properties of 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 449.60 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(5,5-dimethyl-6-methylidene-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58015858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).