(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C27H33FN8O3S — CID 178146950

IUPAC(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4ncc(-c5ccccc5)s4)C3)n2)CC1
InChIInChI=1S/C27H33FN8O3S/c1-34-13-9-19(10-14-34)39-27(38)32-23-8-12-29-24(31-23)36-15-11-20(28)21(17-36)35(2)26(37)33-25-30-16-22(40-25)18-6-4-3-5-7-18/h3-8,12,16,19-21H,9-11,13-15,17H2,1-2H3,(H,30,33,37)(H,29,31,32,38)/t20-,21+/m1/s1
InChIKeyUGXLLRURGCXAEN-RTWAWAEBSA-N
MW568.68 g/mol
LogP4.32
Rot. Bonds6

About (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178146950) has the molecular formula C27H33FN8O3S and a molecular weight of 568.68 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
PubChem CID178146950
Molecular FormulaC27H33FN8O3S
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4ncc(-c5ccccc5)s4)C3)n2)CC1
InChIInChI=1S/C27H33FN8O3S/c1-34-13-9-19(10-14-34)39-27(38)32-23-8-12-29-24(31-23)36-15-11-20(28)21(17-36)35(2)26(37)33-25-30-16-22(40-25)18-6-4-3-5-7-18/h3-8,12,16,19-21H,9-11,13-15,17H2,1-2H3,(H,30,33,37)(H,29,31,32,38)/t20-,21+/m1/s1
InChIKeyUGXLLRURGCXAEN-RTWAWAEBSA-N
XLogP4.32
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

[4-[2-[[6-(4-Ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea
CID 155544890
[1-[5-(1,3-Thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487694
1-[4-[2-[[2-Methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 122181799
(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347633
Ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155530335
US20230303553, Example 24
CID 169073891
US20230303553, Example 38
CID 169073854
US20230303553, Example 44
CID 169073877
US20230303553, Example 32
CID 169073852
US20230303553, Example 49
CID 169073892
Ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15603566
Tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]oxy]piperidine-1-carboxylate
CID 15604242

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178146950) is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is CN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4ncc(-c5ccccc5)s4)C3)n2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is UGXLLRURGCXAEN-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H33FN8O3S/c1-34-13-9-19(10-14-34)39-27(38)32-23-8-12-29-24(31-23)36-15-11-20(28)21(17-36)35(2)26(37)33-25-30-16-22(40-25)18-6-4-3-5-7-18/h3-8,12,16,19-21H,9-11,13-15,17H2,1-2H3,(H,30,33,37)(H,29,31,32,38)/t20-,21+/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178146950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).