N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide

C31H43N11O2 — CID 137230263

IUPACN-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=C(N)/C=C(\O)C(C)(C)C)cc1Nc1ncnc2c(N)nc(N3CCN(C4CCN(C)CC4)CC3)nc12
InChIInChI=1S/C31H43N11O2/c1-19-6-7-20(29(44)37-24(32)17-23(43)31(2,3)4)16-22(19)36-28-26-25(34-18-35-28)27(33)39-30(38-26)42-14-12-41(13-15-42)21-8-10-40(5)11-9-21/h6-7,16-18,21,43H,8-15H2,1-5H3,(H2,32,37,44)(H2,33,38,39)(H,34,35,36)/b23-17-
InChIKeyLWWURDVYVKYARX-QJOMJCCJSA-N
MW601.76 g/mol
LogP3.26
Rot. Bonds6

About N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide

N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide (PubChem CID 137230263) has the molecular formula C31H43N11O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide
PubChem CID137230263
Molecular FormulaC31H43N11O2
Molecular Weight601.76 g/mol
Exact Mass601.36
IUPAC NameN-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=C(N)/C=C(\O)C(C)(C)C)cc1Nc1ncnc2c(N)nc(N3CCN(C4CCN(C)CC4)CC3)nc12
InChIInChI=1S/C31H43N11O2/c1-19-6-7-20(29(44)37-24(32)17-23(43)31(2,3)4)16-22(19)36-28-26-25(34-18-35-28)27(33)39-30(38-26)42-14-12-41(13-15-42)21-8-10-40(5)11-9-21/h6-7,16-18,21,43H,8-15H2,1-5H3,(H2,32,37,44)(H2,33,38,39)(H,34,35,36)/b23-17-
InChIKeyLWWURDVYVKYARX-QJOMJCCJSA-N
XLogP3.26
TPSA175.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide (CID 137230263) is N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide is Cc1ccc(C(=O)/N=C(N)/C=C(\O)C(C)(C)C)cc1Nc1ncnc2c(N)nc(N3CCN(C4CCN(C)CC4)CC3)nc12.
What is the InChIKey of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?
The InChIKey is LWWURDVYVKYARX-QJOMJCCJSA-N. The full InChI is InChI=1S/C31H43N11O2/c1-19-6-7-20(29(44)37-24(32)17-23(43)31(2,3)4)16-22(19)36-28-26-25(34-18-35-28)27(33)39-30(38-26)42-14-12-41(13-15-42)21-8-10-40(5)11-9-21/h6-7,16-18,21,43H,8-15H2,1-5H3,(H2,32,37,44)(H2,33,38,39)(H,34,35,36)/b23-17-.
What are the key properties of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?
N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide has a molecular weight of 601.76 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 137230263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).