[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C21H27ClFN5O2S — CID 142928826

IUPAC[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(SCCCCCl)CC2)nc1N
InChIInChI=1S/C21H27ClFN5O2S/c1-30-18-5-4-14(23)12-16(18)19(29)17-13-25-21(27-20(17)24)26-15-6-9-28(10-7-15)31-11-3-2-8-22/h4-5,12-13,15H,2-3,6-11H2,1H3,(H3,24,25,26,27)
InChIKeyLRGREGILFKQDKF-UHFFFAOYSA-N
MW468.00 g/mol
LogP3.98
Rot. Bonds10

About [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 142928826) has the molecular formula C21H27ClFN5O2S and a molecular weight of 468.00 g/mol. Its IUPAC name is [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID142928826
Molecular FormulaC21H27ClFN5O2S
Molecular Weight468.00 g/mol
Exact Mass467.16
IUPAC Name[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(SCCCCCl)CC2)nc1N
InChIInChI=1S/C21H27ClFN5O2S/c1-30-18-5-4-14(23)12-16(18)19(29)17-13-25-21(27-20(17)24)26-15-6-9-28(10-7-15)31-11-3-2-8-22/h4-5,12-13,15H,2-3,6-11H2,1H3,(H3,24,25,26,27)
InChIKeyLRGREGILFKQDKF-UHFFFAOYSA-N
XLogP3.98
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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
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
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896
[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-(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-(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
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 161104832
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid
CID 160760394
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane
CID 158485049

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 142928826) is [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(SCCCCCl)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is LRGREGILFKQDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O2S/c1-30-18-5-4-14(23)12-16(18)19(29)17-13-25-21(27-20(17)24)26-15-6-9-28(10-7-15)31-11-3-2-8-22/h4-5,12-13,15H,2-3,6-11H2,1H3,(H3,24,25,26,27).
What are the key properties of [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 468.00 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 142928826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).