[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C24H32F2N6O4S — CID 10052966

IUPAC[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCN3CCCC3)CC2)nc1N
InChIInChI=1S/C24H32F2N6O4S/c1-36-19-6-5-18(25)21(26)20(19)22(33)17-15-28-24(30-23(17)27)29-16-7-12-32(13-8-16)37(34,35)14-4-11-31-9-2-3-10-31/h5-6,15-16H,2-4,7-14H2,1H3,(H3,27,28,29,30)
InChIKeyBQZRVLGJAUQHPX-UHFFFAOYSA-N
MW538.62 g/mol
LogP2.27
Rot. Bonds10

About [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 10052966) has the molecular formula C24H32F2N6O4S and a molecular weight of 538.62 g/mol. Its IUPAC name is [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID10052966
Molecular FormulaC24H32F2N6O4S
Molecular Weight538.62 g/mol
Exact Mass538.22
IUPAC Name[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCN3CCCC3)CC2)nc1N
InChIInChI=1S/C24H32F2N6O4S/c1-36-19-6-5-18(25)21(26)20(19)22(33)17-15-28-24(30-23(17)27)29-16-7-12-32(13-8-16)37(34,35)14-4-11-31-9-2-3-10-31/h5-6,15-16H,2-4,7-14H2,1H3,(H3,27,28,29,30)
InChIKeyBQZRVLGJAUQHPX-UHFFFAOYSA-N
XLogP2.27
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone with MolForge

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Related Compounds

[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-[[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-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 21070492
[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 162243067
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410
[4-amino-2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 158051535
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(4,5-difluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4,5-difluoro-2-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159267085
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluoro-4-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-fluoro-4-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158662089
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 10052966) is [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCN3CCCC3)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is BQZRVLGJAUQHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N6O4S/c1-36-19-6-5-18(25)21(26)20(19)22(33)17-15-28-24(30-23(17)27)29-16-7-12-32(13-8-16)37(34,35)14-4-11-31-9-2-3-10-31/h5-6,15-16H,2-4,7-14H2,1H3,(H3,27,28,29,30).
What are the key properties of [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 538.62 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 10052966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).