(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one

C25H31N7O — CID 163734758

IUPAC(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C25H31N7O/c1-3-17(2)23(33)21-14-18-15-28-25(30-24(18)32(21)19-6-4-5-7-19)29-22-9-8-20(16-27-22)31-12-10-26-11-13-31/h3,8-9,14-16,19,26H,4-7,10-13H2,1-2H3,(H,27,28,29,30)/b17-3+
InChIKeyLCQCWHAFRCMLBC-IJUHEHPCSA-N
MW445.57 g/mol
LogP4.24
Rot. Bonds6

About (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one

(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one (PubChem CID 163734758) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
PubChem CID163734758
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C25H31N7O/c1-3-17(2)23(33)21-14-18-15-28-25(30-24(18)32(21)19-6-4-5-7-19)29-22-9-8-20(16-27-22)31-12-10-26-11-13-31/h3,8-9,14-16,19,26H,4-7,10-13H2,1-2H3,(H,27,28,29,30)/b17-3+
InChIKeyLCQCWHAFRCMLBC-IJUHEHPCSA-N
XLogP4.24
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634868
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
8-cyclopentyl-6-(2-methylpropoxy)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 10152333
7-cyclopentyl-2-[[5-(3,3-dimethylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224037
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764109
7-cyclopentyl-2-[[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 154034424
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224022
7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764100

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one (CID 163734758) is (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one is C/C=C(\C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one?
The InChIKey is LCQCWHAFRCMLBC-IJUHEHPCSA-N. The full InChI is InChI=1S/C25H31N7O/c1-3-17(2)23(33)21-14-18-15-28-25(30-24(18)32(21)19-6-4-5-7-19)29-22-9-8-20(16-27-22)31-12-10-26-11-13-31/h3,8-9,14-16,19,26H,4-7,10-13H2,1-2H3,(H,27,28,29,30)/b17-3+.
What are the key properties of (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one?
(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one has a molecular weight of 445.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one is sourced from PubChem (CID 163734758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).