2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one

C17H23N7O2 — CID 123319152

IUPAC2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCn1cc(-c2nc(NC3CCCCC3N)nc3c2C(=O)NCCO3)cn1
InChIInChI=1S/C17H23N7O2/c1-24-9-10(8-20-24)14-13-15(25)19-6-7-26-16(13)23-17(22-14)21-12-5-3-2-4-11(12)18/h8-9,11-12H,2-7,18H2,1H3,(H,19,25)(H,21,22,23)
InChIKeyDNFHWUVNSSBHJX-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.68
Rot. Bonds3

About 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one

2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 123319152) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID123319152
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCn1cc(-c2nc(NC3CCCCC3N)nc3c2C(=O)NCCO3)cn1
InChIInChI=1S/C17H23N7O2/c1-24-9-10(8-20-24)14-13-15(25)19-6-7-26-16(13)23-17(22-14)21-12-5-3-2-4-11(12)18/h8-9,11-12H,2-7,18H2,1H3,(H,19,25)(H,21,22,23)
InChIKeyDNFHWUVNSSBHJX-UHFFFAOYSA-N
XLogP0.68
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

1-[4-[6-(2-methoxyethyl)-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 89721932
N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 134810704
N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide
CID 134810818
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
CID 73505717
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
CID 73505719
1-[4-[6-(2-methoxyethyl)-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 117763127
7-[(2-Aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
CID 123910473
2-ethoxy-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]pyridine-3-carboxamide
CID 177886465
2-ethoxy-N-[1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 177890286

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one (CID 123319152) is 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one is Cn1cc(-c2nc(NC3CCCCC3N)nc3c2C(=O)NCCO3)cn1.
What is the InChIKey of 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is DNFHWUVNSSBHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-24-9-10(8-20-24)14-13-15(25)19-6-7-26-16(13)23-17(22-14)21-12-5-3-2-4-11(12)18/h8-9,11-12H,2-7,18H2,1H3,(H,19,25)(H,21,22,23).
What are the key properties of 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 357.42 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 123319152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).