N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide

C25H23N9O2 — CID 137381939

IUPACN-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide
SMILESN/C=C\C(=C/N)NC(=O)CN1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1=O
InChIInChI=1S/C25H23N9O2/c26-7-5-19(11-27)31-23(35)14-34-13-16-2-1-15(10-20(16)25(34)36)24-28-8-6-22(32-24)30-18-3-4-21-17(9-18)12-29-33-21/h1-12H,13-14,26-27H2,(H,29,33)(H,31,35)(H,28,30,32)/b7-5-,19-11+
InChIKeyTZTGXXYAYGEHDH-PJOPPIIISA-N
MW481.52 g/mol
LogP2.11
Rot. Bonds7

About N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide

N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 137381939) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide
PubChem CID137381939
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide
SMILESN/C=C\C(=C/N)NC(=O)CN1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1=O
InChIInChI=1S/C25H23N9O2/c26-7-5-19(11-27)31-23(35)14-34-13-16-2-1-15(10-20(16)25(34)36)24-28-8-6-22(32-24)30-18-3-4-21-17(9-18)12-29-33-21/h1-12H,13-14,26-27H2,(H,29,33)(H,31,35)(H,28,30,32)/b7-5-,19-11+
InChIKeyTZTGXXYAYGEHDH-PJOPPIIISA-N
XLogP2.11
TPSA167.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide 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

(1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine
CID 137382051
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
CID 146588163
8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one
CID 153100551
2-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-1-piperazin-1-ylethanone
CID 90095818
N-[2-[4-(1-aminoethyl)phenyl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 90095924
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
CID 137369535
(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide
CID 166983884
N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137381639
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
CID 147177808
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide (CID 137381939) is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide is N/C=C\C(=C/N)NC(=O)CN1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1=O.
What is the InChIKey of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The InChIKey is TZTGXXYAYGEHDH-PJOPPIIISA-N. The full InChI is InChI=1S/C25H23N9O2/c26-7-5-19(11-27)31-23(35)14-34-13-16-2-1-15(10-20(16)25(34)36)24-28-8-6-22(32-24)30-18-3-4-21-17(9-18)12-29-33-21/h1-12H,13-14,26-27H2,(H,29,33)(H,31,35)(H,28,30,32)/b7-5-,19-11+.
What are the key properties of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 481.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 137381939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).