N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide

C25H31N11O2 — CID 176556465

IUPACN'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide
SMILESC=N/C=N/C=N/CCN(CC(COC)NC)c1ncc(C#Cc2cnc(-c3cnn(CCO)c3)nc2)cn1
InChIInChI=1S/C25H31N11O2/c1-26-18-29-19-28-6-7-35(16-23(27-2)17-38-3)25-32-12-21(13-33-25)5-4-20-10-30-24(31-11-20)22-14-34-36(15-22)8-9-37/h10-15,18-19,23,27,37H,1,6-9,16-17H2,2-3H3/b28-19+,29-18+
InChIKeyRISMUHLMRVBICC-UBPNJAADSA-N
MW517.60 g/mol
LogP0.32
Rot. Bonds14

About N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide

N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide (PubChem CID 176556465) has the molecular formula C25H31N11O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide.

Molecular Properties

Compound NameN'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide
PubChem CID176556465
Molecular FormulaC25H31N11O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC NameN'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide
SMILESC=N/C=N/C=N/CCN(CC(COC)NC)c1ncc(C#Cc2cnc(-c3cnn(CCO)c3)nc2)cn1
InChIInChI=1S/C25H31N11O2/c1-26-18-29-19-28-6-7-35(16-23(27-2)17-38-3)25-32-12-21(13-33-25)5-4-20-10-30-24(31-11-20)22-14-34-36(15-22)8-9-37/h10-15,18-19,23,27,37H,1,6-9,16-17H2,2-3H3/b28-19+,29-18+
InChIKeyRISMUHLMRVBICC-UBPNJAADSA-N
XLogP0.32
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide 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-[4-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazol-1-yl]ethanol
CID 172649303
2-[4-[5-(2-methyliodanuidylethynyl)pyrimidin-2-yl]pyrazol-1-yl]ethylphosphane
CID 176556462
2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
CID 178066059
[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]boronic acid
CID 125497935
[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 3602362
1-methoxy-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]propan-2-ol
CID 72944333
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
3-[butyl-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide
CID 122643962
ethane;2-[4-(methylamino)pyrazol-1-yl]ethanol
CID 171834591
2-[4-(2-trimethylsilylethynyl)pyrazol-1-yl]ethanol
CID 99962349
2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-methylideneguanidine
CID 134421050
2-(4-chloropyrazol-1-yl)ethanol
CID 7172186

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide?
The IUPAC name of N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide (CID 176556465) is N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide.
What is the SMILES notation for N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide?
The canonical SMILES for N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide is C=N/C=N/C=N/CCN(CC(COC)NC)c1ncc(C#Cc2cnc(-c3cnn(CCO)c3)nc2)cn1.
What is the InChIKey of N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide?
The InChIKey is RISMUHLMRVBICC-UBPNJAADSA-N. The full InChI is InChI=1S/C25H31N11O2/c1-26-18-29-19-28-6-7-35(16-23(27-2)17-38-3)25-32-12-21(13-33-25)5-4-20-10-30-24(31-11-20)22-14-34-36(15-22)8-9-37/h10-15,18-19,23,27,37H,1,6-9,16-17H2,2-3H3/b28-19+,29-18+.
What are the key properties of N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide?
N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide has a molecular weight of 517.60 g/mol, XLogP of 0.32, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[2-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-[3-methoxy-2-(methylamino)propyl]amino]ethyl]-N-[(methylideneamino)methylidene]methanimidamide is sourced from PubChem (CID 176556465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).