N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide

C25H34N8O2 — CID 138598835

IUPACN-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(N(C=O)c2ccccc2N(C)C)n1
InChIInChI=1S/C25H34N8O2/c1-30(2)13-14-32(5)22-16-23(35-6)19(15-18(22)26)28-25-27-12-11-24(29-25)33(17-34)21-10-8-7-9-20(21)31(3)4/h7-12,15-17H,13-14,26H2,1-6H3,(H,27,28,29)
InChIKeyQRIMAHRLSZUKHZ-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.17
Rot. Bonds11

About N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide (PubChem CID 138598835) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide.

Molecular Properties

Compound NameN-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide
PubChem CID138598835
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC NameN-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(N(C=O)c2ccccc2N(C)C)n1
InChIInChI=1S/C25H34N8O2/c1-30(2)13-14-32(5)22-16-23(35-6)19(15-18(22)26)28-25-27-12-11-24(29-25)33(17-34)21-10-8-7-9-20(21)31(3)4/h7-12,15-17H,13-14,26H2,1-6H3,(H,27,28,29)
InChIKeyQRIMAHRLSZUKHZ-UHFFFAOYSA-N
XLogP3.17
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide?
The IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide (CID 138598835) is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide.
What is the SMILES notation for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide?
The canonical SMILES for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(N(C=O)c2ccccc2N(C)C)n1.
What is the InChIKey of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide?
The InChIKey is QRIMAHRLSZUKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-30(2)13-14-32(5)22-16-23(35-6)19(15-18(22)26)28-25-27-12-11-24(29-25)33(17-34)21-10-8-7-9-20(21)31(3)4/h7-12,15-17H,13-14,26H2,1-6H3,(H,27,28,29).
What are the key properties of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide?
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide has a molecular weight of 478.60 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide is sourced from PubChem (CID 138598835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).