(E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen

C36H45N9O5 — CID 171527729

IUPAC(E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen
SMILESCN(C)COCc1cc2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccc6c(c5)NC(=O)CO6)CC4)cn3)nc2n1C1CCCC1.[H][H].[H][H]
InChIInChI=1S/C36H41N9O5.2H2/c1-42(2)23-49-21-28-17-25-19-38-36(41-35(25)45(28)26-5-3-4-6-26)40-32-11-8-27(20-37-32)43-13-15-44(16-14-43)34(48)12-9-30(46)24-7-10-31-29(18-24)39-33(47)22-50-31;;/h7-12,17-20,26H,3-6,13-16,21-23H2,1-2H3,(H,39,47)(H,37,38,40,41);2*1H/b12-9+;;
InChIKeyNTOZULCEOIUJMS-ANOGCNOSSA-N
MW683.81 g/mol
LogP4.63
Rot. Bonds11

About (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen

(E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen (PubChem CID 171527729) has the molecular formula C36H45N9O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen.

Molecular Properties

Compound Name(E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen
PubChem CID171527729
Molecular FormulaC36H45N9O5
Molecular Weight683.81 g/mol
Exact Mass683.35
IUPAC Name(E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen
SMILESCN(C)COCc1cc2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccc6c(c5)NC(=O)CO6)CC4)cn3)nc2n1C1CCCC1.[H][H].[H][H]
InChIInChI=1S/C36H41N9O5.2H2/c1-42(2)23-49-21-28-17-25-19-38-36(41-35(25)45(28)26-5-3-4-6-26)40-32-11-8-27(20-37-32)43-13-15-44(16-14-43)34(48)12-9-30(46)24-7-10-31-29(18-24)39-33(47)22-50-31;;/h7-12,17-20,26H,3-6,13-16,21-23H2,1-2H3,(H,39,47)(H,37,38,40,41);2*1H/b12-9+;;
InChIKeyNTOZULCEOIUJMS-ANOGCNOSSA-N
XLogP4.63
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 171527782
(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 174281054
4-[6-[[8-cyclopentyl-6-(ethoxymethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329773
(E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione
CID 167766085
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329866
7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 171527817
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
2-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 146244200
7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764100
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen?
The IUPAC name of (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen (CID 171527729) is (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen.
What is the SMILES notation for (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen?
The canonical SMILES for (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen is CN(C)COCc1cc2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccc6c(c5)NC(=O)CO6)CC4)cn3)nc2n1C1CCCC1.[H][H].[H][H].
What is the InChIKey of (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen?
The InChIKey is NTOZULCEOIUJMS-ANOGCNOSSA-N. The full InChI is InChI=1S/C36H41N9O5.2H2/c1-42(2)23-49-21-28-17-25-19-38-36(41-35(25)45(28)26-5-3-4-6-26)40-32-11-8-27(20-37-32)43-13-15-44(16-14-43)34(48)12-9-30(46)24-7-10-31-29(18-24)39-33(47)22-50-31;;/h7-12,17-20,26H,3-6,13-16,21-23H2,1-2H3,(H,39,47)(H,37,38,40,41);2*1H/b12-9+;;.
What are the key properties of (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen?
(E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen has a molecular weight of 683.81 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-[[7-cyclopentyl-6-[(dimethylamino)methoxymethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-ene-1,4-dione;molecular hydrogen is sourced from PubChem (CID 171527729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).