N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine

C24H25N7O — CID 135200756

IUPACN-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc4c(c3)OCCN(C)C4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C24H25N7O/c1-3-31-16-20(23(29-31)17-5-4-9-25-14-17)21-8-10-26-24(28-21)27-19-7-6-18-15-30(2)11-12-32-22(18)13-19/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,27,28)
InChIKeyQMAJEWKADWQQSS-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.99
Rot. Bonds5

About N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine

N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine (PubChem CID 135200756) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine.

Molecular Properties

Compound NameN-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine
PubChem CID135200756
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC NameN-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc4c(c3)OCCN(C)C4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C24H25N7O/c1-3-31-16-20(23(29-31)17-5-4-9-25-14-17)21-8-10-26-24(28-21)27-19-7-6-18-15-30(2)11-12-32-22(18)13-19/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,27,28)
InChIKeyQMAJEWKADWQQSS-UHFFFAOYSA-N
XLogP3.99
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine 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-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine?
The IUPAC name of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine (CID 135200756) is N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine.
What is the SMILES notation for N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine?
The canonical SMILES for N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine is CCn1cc(-c2ccnc(Nc3ccc4c(c3)OCCN(C)C4)n2)c(-c2cccnc2)n1.
What is the InChIKey of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine?
The InChIKey is QMAJEWKADWQQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-31-16-20(23(29-31)17-5-4-9-25-14-17)21-8-10-26-24(28-21)27-19-7-6-18-15-30(2)11-12-32-22(18)13-19/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine?
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine has a molecular weight of 427.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-8-amine is sourced from PubChem (CID 135200756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).