3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide

C30H33N9O2 — CID 91801215

IUPAC3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(-c5ncccn5)cc4)n3)C2)cc1
InChIInChI=1S/C30H33N9O2/c1-30(2,3)21-11-7-20(8-12-21)28(41)35-23-6-4-17-39(18-23)29-36-27(24(25(31)40)37-38-29)34-22-13-9-19(10-14-22)26-32-15-5-16-33-26/h5,7-16,23H,4,6,17-18H2,1-3H3,(H2,31,40)(H,35,41)(H,34,36,38)/t23-/m1/s1
InChIKeyOJKTZJQBFBYXAK-HSZRJFAPSA-N
MW551.66 g/mol
LogP3.87
Rot. Bonds7

About 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide

3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 91801215) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide
PubChem CID91801215
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(-c5ncccn5)cc4)n3)C2)cc1
InChIInChI=1S/C30H33N9O2/c1-30(2,3)21-11-7-20(8-12-21)28(41)35-23-6-4-17-39(18-23)29-36-27(24(25(31)40)37-38-29)34-22-13-9-19(10-14-22)26-32-15-5-16-33-26/h5,7-16,23H,4,6,17-18H2,1-3H3,(H2,31,40)(H,35,41)(H,34,36,38)/t23-/m1/s1
InChIKeyOJKTZJQBFBYXAK-HSZRJFAPSA-N
XLogP3.87
TPSA151.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide (CID 91801215) is 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide is CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(-c5ncccn5)cc4)n3)C2)cc1.
What is the InChIKey of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is OJKTZJQBFBYXAK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-30(2,3)21-11-7-20(8-12-21)28(41)35-23-6-4-17-39(18-23)29-36-27(24(25(31)40)37-38-29)34-22-13-9-19(10-14-22)26-32-15-5-16-33-26/h5,7-16,23H,4,6,17-18H2,1-3H3,(H2,31,40)(H,35,41)(H,34,36,38)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide?
3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-(4-pyrimidin-2-ylanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 91801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).