N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine

C25H23N5O — CID 144828629

IUPACN-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(c1nccc(Nc3ccc(C4=CN5CC5C=C4)cc3)n1)C2
InChIInChI=1S/C25H23N5O/c1-31-23-9-5-19-14-30(15-20(19)12-23)25-26-11-10-24(28-25)27-21-6-2-17(3-7-21)18-4-8-22-16-29(22)13-18/h2-13,22H,14-16H2,1H3,(H,26,27,28)
InChIKeyZHBNKONNIVWUSZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.34
Rot. Bonds5

About N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine

N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine (PubChem CID 144828629) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine
PubChem CID144828629
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(c1nccc(Nc3ccc(C4=CN5CC5C=C4)cc3)n1)C2
InChIInChI=1S/C25H23N5O/c1-31-23-9-5-19-14-30(15-20(19)12-23)25-26-11-10-24(28-25)27-21-6-2-17(3-7-21)18-4-8-22-16-29(22)13-18/h2-13,22H,14-16H2,1H3,(H,26,27,28)
InChIKeyZHBNKONNIVWUSZ-UHFFFAOYSA-N
XLogP4.34
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine
CID 147636008
2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylcyclohexyl)pyrimidin-4-amine
CID 129076348
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 112894395
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 112894394
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-phenylpyrimidin-4-amine
CID 112901716
N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 91342021
2-(4-ethylpyrimidin-2-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 118447852
6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 151735718
N-(4-methoxyphenyl)-2-[4-(7-methylquinolin-4-yl)piperazin-1-yl]pyrimidin-4-amine
CID 123219262
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 112863738
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134799744

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine (CID 144828629) is N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine is COc1ccc2c(c1)CN(c1nccc(Nc3ccc(C4=CN5CC5C=C4)cc3)n1)C2.
What is the InChIKey of N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine?
The InChIKey is ZHBNKONNIVWUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-31-23-9-5-19-14-30(15-20(19)12-23)25-26-11-10-24(28-25)27-21-6-2-17(3-7-21)18-4-8-22-16-29(22)13-18/h2-13,22H,14-16H2,1H3,(H,26,27,28).
What are the key properties of N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine?
N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine has a molecular weight of 409.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)phenyl]-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 144828629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).