[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid

C16H20FN7O3S — CID 178147443

IUPAC[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
SMILESCc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2F)s1
InChIInChI=1S/C16H20FN7O3S/c1-9-7-19-14(28-9)22-15(25)23(2)11-8-24(6-4-10(11)17)13-18-5-3-12(20-13)21-16(26)27/h3,5,7,10-11H,4,6,8H2,1-2H3,(H,26,27)(H,18,20,21)(H,19,22,25)
InChIKeyTXPWVQVKYKOBCE-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.41
Rot. Bonds4

About [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid

[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid (PubChem CID 178147443) has the molecular formula C16H20FN7O3S and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
PubChem CID178147443
Molecular FormulaC16H20FN7O3S
Molecular Weight409.45 g/mol
Exact Mass409.13
IUPAC Name[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
SMILESCc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2F)s1
InChIInChI=1S/C16H20FN7O3S/c1-9-7-19-14(28-9)22-15(25)23(2)11-8-24(6-4-10(11)17)13-18-5-3-12(20-13)21-16(26)27/h3,5,7,10-11H,4,6,8H2,1-2H3,(H,26,27)(H,18,20,21)(H,19,22,25)
InChIKeyTXPWVQVKYKOBCE-UHFFFAOYSA-N
XLogP2.41
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147358
[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
CID 178147172
[2-[4-fluoro-3-[methyl(pyridin-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;piperidine
CID 178147264
[(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147305
oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147102
[(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147465
1-(cyclopropylmethyl)piperidin-4-ol;3-(5-ethoxypyrazin-2-yl)-1-[4-fluoro-1-[4-(hydroxyamino)pyrimidin-2-yl]piperidin-3-yl]-1-methylurea;yttrium
CID 178147049
[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.1]heptan-6-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147322
(1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178146908
1-methyl-3-(5-methyl-1,3-thiazol-2-yl)-1-(1-pent-1-en-2-ylpiperidin-4-yl)urea
CID 163494286
[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane
CID 178147438
(1S)-2-azabicyclo[2.2.0]hexane;[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamic acid
CID 178147471

Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid (CID 178147443) is [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid is Cc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2F)s1.
What is the InChIKey of [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The InChIKey is TXPWVQVKYKOBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7O3S/c1-9-7-19-14(28-9)22-15(25)23(2)11-8-24(6-4-10(11)17)13-18-5-3-12(20-13)21-16(26)27/h3,5,7,10-11H,4,6,8H2,1-2H3,(H,26,27)(H,18,20,21)(H,19,22,25).
What are the key properties of [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid has a molecular weight of 409.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 178147443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).