3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

C28H33N7O3 — CID 168769131

IUPAC3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
SMILESNC(=O)c1nc(-c2ccccn2)c(NC2CCOC3(CC3)C2)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H33N7O3/c29-25(36)24-27(31-20-6-4-19(5-7-20)18-35-12-15-37-16-13-35)34-26(23(33-24)22-3-1-2-11-30-22)32-21-8-14-38-28(17-21)9-10-28/h1-7,11,21H,8-10,12-18H2,(H2,29,36)(H2,31,32,34)
InChIKeyJMKHPSQDJRTWHU-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.34
Rot. Bonds8

About 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 168769131) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
PubChem CID168769131
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
SMILESNC(=O)c1nc(-c2ccccn2)c(NC2CCOC3(CC3)C2)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H33N7O3/c29-25(36)24-27(31-20-6-4-19(5-7-20)18-35-12-15-37-16-13-35)34-26(23(33-24)22-3-1-2-11-30-22)32-21-8-14-38-28(17-21)9-10-28/h1-7,11,21H,8-10,12-18H2,(H2,29,36)(H2,31,32,34)
InChIKeyJMKHPSQDJRTWHU-UHFFFAOYSA-N
XLogP3.34
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?
The IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (CID 168769131) is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is NC(=O)c1nc(-c2ccccn2)c(NC2CCOC3(CC3)C2)nc1Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?
The InChIKey is JMKHPSQDJRTWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c29-25(36)24-27(31-20-6-4-19(5-7-20)18-35-12-15-37-16-13-35)34-26(23(33-24)22-3-1-2-11-30-22)32-21-8-14-38-28(17-21)9-10-28/h1-7,11,21H,8-10,12-18H2,(H2,29,36)(H2,31,32,34).
What are the key properties of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?
3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(4-oxaspiro[2.5]octan-7-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).