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

C23H34F2N8O3S — CID 178147522

IUPAC[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine
SMILESCC1CCCN(C)C1.Cc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)s1
InChIInChI=1S/C16H19F2N7O3S.C7H15N/c1-9-7-20-13(29-9)23-14(26)24(2)10-8-25(6-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28;1-7-4-3-5-8(2)6-7/h3,5,7,10H,4,6,8H2,1-2H3,(H,27,28)(H,19,21,22)(H,20,23,26);7H,3-6H2,1-2H3
InChIKeyXSJAOXKCLNMXPV-UHFFFAOYSA-N
MW540.64 g/mol
LogP4.06
Rot. Bonds4

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

[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine (PubChem CID 178147522) has the molecular formula C23H34F2N8O3S and a molecular weight of 540.64 g/mol. Its IUPAC name is [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine.

Molecular Properties

Compound Name[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine
PubChem CID178147522
Molecular FormulaC23H34F2N8O3S
Molecular Weight540.64 g/mol
Exact Mass540.24
IUPAC Name[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine
SMILESCC1CCCN(C)C1.Cc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)s1
InChIInChI=1S/C16H19F2N7O3S.C7H15N/c1-9-7-20-13(29-9)23-14(26)24(2)10-8-25(6-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28;1-7-4-3-5-8(2)6-7/h3,5,7,10H,4,6,8H2,1-2H3,(H,27,28)(H,19,21,22)(H,20,23,26);7H,3-6H2,1-2H3
InChIKeyXSJAOXKCLNMXPV-UHFFFAOYSA-N
XLogP4.06
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine?
The IUPAC name of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine (CID 178147522) is [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine.
What is the SMILES notation for [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine?
The canonical SMILES for [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine is CC1CCCN(C)C1.Cc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)s1.
What is the InChIKey of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine?
The InChIKey is XSJAOXKCLNMXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N7O3S.C7H15N/c1-9-7-20-13(29-9)23-14(26)24(2)10-8-25(6-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28;1-7-4-3-5-8(2)6-7/h3,5,7,10H,4,6,8H2,1-2H3,(H,27,28)(H,19,21,22)(H,20,23,26);7H,3-6H2,1-2H3.
What are the key properties of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine?
[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine has a molecular weight of 540.64 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine is sourced from PubChem (CID 178147522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).