1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone

C25H34N4O3 — CID 157217063

IUPAC1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
SMILESCOc1ncc(Nc2cc(C3(C(C)=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1
InChIInChI=1S/C25H34N4O3/c1-17(2)16-29(21-7-11-32-12-8-21)23-6-5-19(25(9-10-25)18(3)30)13-22(23)28-20-14-26-24(31-4)27-15-20/h5-6,13-15,17,21,28H,7-12,16H2,1-4H3
InChIKeyCJGZEFGDGDNPHH-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.49
Rot. Bonds9

About 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone

1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone (PubChem CID 157217063) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
PubChem CID157217063
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
SMILESCOc1ncc(Nc2cc(C3(C(C)=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1
InChIInChI=1S/C25H34N4O3/c1-17(2)16-29(21-7-11-32-12-8-21)23-6-5-19(25(9-10-25)18(3)30)13-22(23)28-20-14-26-24(31-4)27-15-20/h5-6,13-15,17,21,28H,7-12,16H2,1-4H3
InChIKeyCJGZEFGDGDNPHH-UHFFFAOYSA-N
XLogP4.49
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone with MolForge

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Related Compounds

1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
CID 142509418
1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
CID 137393302
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
CID 122587349
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
CID 137373217
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
1-[1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropyl]ethanone
CID 157158321
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
CID 137373308
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone?
The IUPAC name of 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone (CID 157217063) is 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone?
The canonical SMILES for 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone is COc1ncc(Nc2cc(C3(C(C)=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1.
What is the InChIKey of 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone?
The InChIKey is CJGZEFGDGDNPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17(2)16-29(21-7-11-32-12-8-21)23-6-5-19(25(9-10-25)18(3)30)13-22(23)28-20-14-26-24(31-4)27-15-20/h5-6,13-15,17,21,28H,7-12,16H2,1-4H3.
What are the key properties of 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone?
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone has a molecular weight of 438.57 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 157217063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).