[(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

C25H34FN9O4 — CID 178147322

IUPAC[(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
SMILESCCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@@H]5C[C@H]4N(C)C5)n3)CC[C@H]2F)cn1
InChIInChI=1S/C25H34FN9O4/c1-4-38-22-12-28-21(11-29-22)31-24(36)34(3)18-14-35(8-6-16(18)26)23-27-7-5-20(30-23)32-25(37)39-19-10-15-9-17(19)33(2)13-15/h5,7,11-12,15-19H,4,6,8-10,13-14H2,1-3H3,(H,28,31,36)(H,27,30,32,37)/t15-,16+,17+,18-,19+/m0/s1
InChIKeySUPCCZNORPHWFW-BRIYLRKRSA-N
MW543.60 g/mol
LogP2.39
Rot. Bonds7

About [(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

[(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 (PubChem CID 178147322) has the molecular formula C25H34FN9O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID178147322
Molecular FormulaC25H34FN9O4
Molecular Weight543.60 g/mol
Exact Mass543.27
IUPAC Name[(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
SMILESCCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@@H]5C[C@H]4N(C)C5)n3)CC[C@H]2F)cn1
InChIInChI=1S/C25H34FN9O4/c1-4-38-22-12-28-21(11-29-22)31-24(36)34(3)18-14-35(8-6-16(18)26)23-27-7-5-20(30-23)32-25(37)39-19-10-15-9-17(19)33(2)13-15/h5,7,11-12,15-19H,4,6,8-10,13-14H2,1-3H3,(H,28,31,36)(H,27,30,32,37)/t15-,16+,17+,18-,19+/m0/s1
InChIKeySUPCCZNORPHWFW-BRIYLRKRSA-N
XLogP2.39
TPSA137.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147102
cyclopropyl N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147183
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
[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147275
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147374
2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147010
[(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147292
[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147176
[(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147090
[(7S,8aR)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147284
ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147066

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@@H]5C[C@H]4N(C)C5)n3)CC[C@H]2F)cn1.
What is the InChIKey of [(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?
The InChIKey is SUPCCZNORPHWFW-BRIYLRKRSA-N. The full InChI is InChI=1S/C25H34FN9O4/c1-4-38-22-12-28-21(11-29-22)31-24(36)34(3)18-14-35(8-6-16(18)26)23-27-7-5-20(30-23)32-25(37)39-19-10-15-9-17(19)33(2)13-15/h5,7,11-12,15-19H,4,6,8-10,13-14H2,1-3H3,(H,28,31,36)(H,27,30,32,37)/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 543.60 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 178147322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).