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

C26H32FN9O3S — CID 178147378

IUPAC(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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(-c5cccnc5)s4)C3)n2)CC1
InChIInChI=1S/C26H32FN9O3S/c1-34-11-6-18(7-12-34)39-26(38)32-22-5-10-29-23(31-22)36-13-8-19(27)20(16-36)35(2)25(37)33-24-30-15-21(40-24)17-4-3-9-28-14-17/h3-5,9-10,14-15,18-20H,6-8,11-13,16H2,1-2H3,(H,30,33,37)(H,29,31,32,38)/t19-,20+/m1/s1
InChIKeyZRUSSIQYCCSUFR-UXHICEINSA-N
MW569.67 g/mol
LogP3.72
Rot. Bonds6

About (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147378) has the molecular formula C26H32FN9O3S and a molecular weight of 569.67 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
PubChem CID178147378
Molecular FormulaC26H32FN9O3S
Molecular Weight569.67 g/mol
Exact Mass569.23
IUPAC Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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(-c5cccnc5)s4)C3)n2)CC1
InChIInChI=1S/C26H32FN9O3S/c1-34-11-6-18(7-12-34)39-26(38)32-22-5-10-29-23(31-22)36-13-8-19(27)20(16-36)35(2)25(37)33-24-30-15-21(40-24)17-4-3-9-28-14-17/h3-5,9-10,14-15,18-20H,6-8,11-13,16H2,1-2H3,(H,30,33,37)(H,29,31,32,38)/t19-,20+/m1/s1
InChIKeyZRUSSIQYCCSUFR-UXHICEINSA-N
XLogP3.72
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

1-(Morpholin-4-Yl)-2-[4-(2-{[5-(Pyridin-3-Yl)-1,3-Thiazol-2-Yl]amino}pyridin-4-Yl)piperazin-1-Yl]ethanone
CID 56932125
1-[4-[2-[[5-(6-Methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
CID 15978894
5-[5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979398
[1-[5-(1,3-Thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487694
N-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1,3-thiazol-2-amine;hydrochloride
CID 155552526
US10202371, Example 1
CID 73774658
US10202371, Example 7
CID 75201320
US10202371, Example 11
CID 90134588
US9434719, 428 as TFA salt
CID 90452083
US9434719, 440 as TFA salt
CID 90452094
US9434719, 392 as TFA salt
CID 90454341
US9434719, 393 as TFA salt
CID 90454446

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147378) is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(-c5cccnc5)s4)C3)n2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is ZRUSSIQYCCSUFR-UXHICEINSA-N. The full InChI is InChI=1S/C26H32FN9O3S/c1-34-11-6-18(7-12-34)39-26(38)32-22-5-10-29-23(31-22)36-13-8-19(27)20(16-36)35(2)25(37)33-24-30-15-21(40-24)17-4-3-9-28-14-17/h3-5,9-10,14-15,18-20H,6-8,11-13,16H2,1-2H3,(H,30,33,37)(H,29,31,32,38)/t19-,20+/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 569.67 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).