[(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C24H35N9O4 — CID 178147260

IUPAC[(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCCOc1cnc(NC(=O)N(C)[C@@H]2CCCN(c3nccc(NC(=O)O[C@@H]4CCCN(C)C4)n3)C2)cn1
InChIInChI=1S/C24H35N9O4/c1-4-36-21-14-26-20(13-27-21)29-23(34)32(3)17-7-5-12-33(15-17)22-25-10-9-19(28-22)30-24(35)37-18-8-6-11-31(2)16-18/h9-10,13-14,17-18H,4-8,11-12,15-16H2,1-3H3,(H,26,29,34)(H,25,28,30,35)/t17-,18-/m1/s1
InChIKeyLLRVYOZAJQPWEB-QZTJIDSGSA-N
MW513.60 g/mol
LogP2.44
Rot. Bonds7

About [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate

[(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147260) has the molecular formula C24H35N9O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
PubChem CID178147260
Molecular FormulaC24H35N9O4
Molecular Weight513.60 g/mol
Exact Mass513.28
IUPAC Name[(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCCOc1cnc(NC(=O)N(C)[C@@H]2CCCN(c3nccc(NC(=O)O[C@@H]4CCCN(C)C4)n3)C2)cn1
InChIInChI=1S/C24H35N9O4/c1-4-36-21-14-26-20(13-27-21)29-23(34)32(3)17-7-5-12-33(15-17)22-25-10-9-19(28-22)30-24(35)37-18-8-6-11-31(2)16-18/h9-10,13-14,17-18H,4-8,11-12,15-16H2,1-3H3,(H,26,29,34)(H,25,28,30,35)/t17-,18-/m1/s1
InChIKeyLLRVYOZAJQPWEB-QZTJIDSGSA-N
XLogP2.44
TPSA137.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147260) is [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)[C@@H]2CCCN(c3nccc(NC(=O)O[C@@H]4CCCN(C)C4)n3)C2)cn1.
What is the InChIKey of [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is LLRVYOZAJQPWEB-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H35N9O4/c1-4-36-21-14-26-20(13-27-21)29-23(34)32(3)17-7-5-12-33(15-17)22-25-10-9-19(28-22)30-24(35)37-18-8-6-11-31(2)16-18/h9-10,13-14,17-18H,4-8,11-12,15-16H2,1-3H3,(H,26,29,34)(H,25,28,30,35)/t17-,18-/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
[(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 513.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpiperidin-3-yl] N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).