3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

C26H32N8O3 — CID 168769132

IUPAC3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1nc(-c2ccn[nH]2)c(NC2CCOCC23CC3)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C26H32N8O3/c27-23(35)22-25(29-18-3-1-17(2-4-18)15-34-10-13-36-14-11-34)32-24(21(31-22)19-5-9-28-33-19)30-20-6-12-37-16-26(20)7-8-26/h1-5,9,20H,6-8,10-16H2,(H2,27,35)(H,28,33)(H2,29,30,32)
InChIKeyUWWQYVHCULYEHS-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.52
Rot. Bonds8

About 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769132) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
PubChem CID168769132
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1nc(-c2ccn[nH]2)c(NC2CCOCC23CC3)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C26H32N8O3/c27-23(35)22-25(29-18-3-1-17(2-4-18)15-34-10-13-36-14-11-34)32-24(21(31-22)19-5-9-28-33-19)30-20-6-12-37-16-26(20)7-8-26/h1-5,9,20H,6-8,10-16H2,(H2,27,35)(H,28,33)(H2,29,30,32)
InChIKeyUWWQYVHCULYEHS-UHFFFAOYSA-N
XLogP2.52
TPSA143.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769132) is 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is NC(=O)c1nc(-c2ccn[nH]2)c(NC2CCOCC23CC3)nc1Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
The InChIKey is UWWQYVHCULYEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c27-23(35)22-25(29-18-3-1-17(2-4-18)15-34-10-13-36-14-11-34)32-24(21(31-22)19-5-9-28-33-19)30-20-6-12-37-16-26(20)7-8-26/h1-5,9,20H,6-8,10-16H2,(H2,27,35)(H,28,33)(H2,29,30,32).
What are the key properties of 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholin-4-ylmethyl)anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).