5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide

C27H32N8O4 — CID 118114793

IUPAC5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCOCC5)nc4)n3)C2)cc1
InChIInChI=1S/C27H32N8O4/c1-38-21-7-4-18(5-8-21)27(37)32-20-3-2-10-35(17-20)23-16-30-24(25(28)36)26(33-23)31-19-6-9-22(29-15-19)34-11-13-39-14-12-34/h4-9,15-16,20H,2-3,10-14,17H2,1H3,(H2,28,36)(H,31,33)(H,32,37)/t20-/m1/s1
InChIKeyAWMGSTACIVFGIG-HXUWFJFHSA-N
MW532.61 g/mol
LogP1.96
Rot. Bonds8

About 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide

5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide (PubChem CID 118114793) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide
PubChem CID118114793
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Name5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCOCC5)nc4)n3)C2)cc1
InChIInChI=1S/C27H32N8O4/c1-38-21-7-4-18(5-8-21)27(37)32-20-3-2-10-35(17-20)23-16-30-24(25(28)36)26(33-23)31-19-6-9-22(29-15-19)34-11-13-39-14-12-34/h4-9,15-16,20H,2-3,10-14,17H2,1H3,(H2,28,36)(H,31,33)(H,32,37)/t20-/m1/s1
InChIKeyAWMGSTACIVFGIG-HXUWFJFHSA-N
XLogP1.96
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide (CID 118114793) is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCOCC5)nc4)n3)C2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide?
The InChIKey is AWMGSTACIVFGIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-38-21-7-4-18(5-8-21)27(37)32-20-3-2-10-35(17-20)23-16-30-24(25(28)36)26(33-23)31-19-6-9-22(29-15-19)34-11-13-39-14-12-34/h4-9,15-16,20H,2-3,10-14,17H2,1H3,(H2,28,36)(H,31,33)(H,32,37)/t20-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide?
5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).