N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

C24H31N9O2 — CID 174104107

IUPACN-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESC/N=C/C(Nc1nccc(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1)=C(N)OC
InChIInChI=1S/C24H31N9O2/c1-26-14-20(23(25)35-3)31-24-27-8-7-18(30-24)17-13-28-22-16(17)5-4-6-19(22)29-21(34)15-33-11-9-32(2)10-12-33/h4-8,13-14,28H,9-12,15,25H2,1-3H3,(H,29,34)(H,27,30,31)/b23-20?,26-14+
InChIKeyIGPHBNUEMPLHDG-FQEBERKFSA-N
MW477.57 g/mol
LogP1.70
Rot. Bonds8

About N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 174104107) has the molecular formula C24H31N9O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID174104107
Molecular FormulaC24H31N9O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC NameN-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESC/N=C/C(Nc1nccc(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1)=C(N)OC
InChIInChI=1S/C24H31N9O2/c1-26-14-20(23(25)35-3)31-24-27-8-7-18(30-24)17-13-28-22-16(17)5-4-6-19(22)29-21(34)15-33-11-9-32(2)10-12-33/h4-8,13-14,28H,9-12,15,25H2,1-3H3,(H,29,34)(H,27,30,31)/b23-20?,26-14+
InChIKeyIGPHBNUEMPLHDG-FQEBERKFSA-N
XLogP1.70
TPSA136.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 174104107) is N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is C/N=C/C(Nc1nccc(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1)=C(N)OC.
What is the InChIKey of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is IGPHBNUEMPLHDG-FQEBERKFSA-N. The full InChI is InChI=1S/C24H31N9O2/c1-26-14-20(23(25)35-3)31-24-27-8-7-18(30-24)17-13-28-22-16(17)5-4-6-19(22)29-21(34)15-33-11-9-32(2)10-12-33/h4-8,13-14,28H,9-12,15,25H2,1-3H3,(H,29,34)(H,27,30,31)/b23-20?,26-14+.
What are the key properties of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 477.57 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 174104107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).