3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide

C26H33N7O — CID 118143159

IUPAC3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Nc2nc(N3CCCC(Nc4ccc(C(C)(C)C)cc4)C3)nnc2C(N)=O)cc1
InChIInChI=1S/C26H33N7O/c1-17-7-11-20(12-8-17)29-24-22(23(27)34)31-32-25(30-24)33-15-5-6-21(16-33)28-19-13-9-18(10-14-19)26(2,3)4/h7-14,21,28H,5-6,15-16H2,1-4H3,(H2,27,34)(H,29,30,32)
InChIKeyOFLMTNMYXFVJRY-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.40
Rot. Bonds6

About 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide

3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 118143159) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide
PubChem CID118143159
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Nc2nc(N3CCCC(Nc4ccc(C(C)(C)C)cc4)C3)nnc2C(N)=O)cc1
InChIInChI=1S/C26H33N7O/c1-17-7-11-20(12-8-17)29-24-22(23(27)34)31-32-25(30-24)33-15-5-6-21(16-33)28-19-13-9-18(10-14-19)26(2,3)4/h7-14,21,28H,5-6,15-16H2,1-4H3,(H2,27,34)(H,29,30,32)
InChIKeyOFLMTNMYXFVJRY-UHFFFAOYSA-N
XLogP4.40
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide (CID 118143159) is 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide is Cc1ccc(Nc2nc(N3CCCC(Nc4ccc(C(C)(C)C)cc4)C3)nnc2C(N)=O)cc1.
What is the InChIKey of 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is OFLMTNMYXFVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-17-7-11-20(12-8-17)29-24-22(23(27)34)31-32-25(30-24)33-15-5-6-21(16-33)28-19-13-9-18(10-14-19)26(2,3)4/h7-14,21,28H,5-6,15-16H2,1-4H3,(H2,27,34)(H,29,30,32).
What are the key properties of 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide?
3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118143159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).