[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C20H25F2N5O2 — CID 21070492

IUPAC[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCC(N(C)C)CC2)nc1N
InChIInChI=1S/C20H25F2N5O2/c1-27(2)12-6-4-11(5-7-12)25-20-24-10-13(19(23)26-20)18(28)16-15(29-3)9-8-14(21)17(16)22/h8-12H,4-7H2,1-3H3,(H3,23,24,25,26)
InChIKeyOMWFMOSEHSJBNG-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.86
Rot. Bonds6

About [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 21070492) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID21070492
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCC(N(C)C)CC2)nc1N
InChIInChI=1S/C20H25F2N5O2/c1-27(2)12-6-4-11(5-7-12)25-20-24-10-13(19(23)26-20)18(28)16-15(29-3)9-8-14(21)17(16)22/h8-12H,4-7H2,1-3H3,(H3,23,24,25,26)
InChIKeyOMWFMOSEHSJBNG-UHFFFAOYSA-N
XLogP2.86
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone with MolForge

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Related Compounds

4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 10363028
3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
CID 21070514
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 10052966
[4-amino-2-[[1-[3-[[(2R)-1-hydroxybutan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58777606
[4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 159957586
[4-amino-2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]-(2-methoxy-5-methylphenyl)methanone
CID 21070475
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58777628
4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 21070380
(2-amino-6-chloro-3-pyridinyl)-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58590826
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 21070492) is [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCC(N(C)C)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is OMWFMOSEHSJBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-27(2)12-6-4-11(5-7-12)25-20-24-10-13(19(23)26-20)18(28)16-15(29-3)9-8-14(21)17(16)22/h8-12H,4-7H2,1-3H3,(H3,23,24,25,26).
What are the key properties of [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 405.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 21070492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).