5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide

C23H27N7O2 — CID 175220687

IUPAC5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3)n1)CN(C(C)C)CC2
InChIInChI=1S/C23H27N7O2/c1-14(2)30-10-9-15-12-19(32-3)18(11-16(15)13-30)26-23-27-22(20(21(24)31)28-29-23)25-17-7-5-4-6-8-17/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyMUVMTZIVXKHKGE-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.23
Rot. Bonds7

About 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide

5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175220687) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175220687
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3)n1)CN(C(C)C)CC2
InChIInChI=1S/C23H27N7O2/c1-14(2)30-10-9-15-12-19(32-3)18(11-16(15)13-30)26-23-27-22(20(21(24)31)28-29-23)25-17-7-5-4-6-8-17/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyMUVMTZIVXKHKGE-UHFFFAOYSA-N
XLogP3.23
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175220687) is 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3)n1)CN(C(C)C)CC2.
What is the InChIKey of 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is MUVMTZIVXKHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14(2)30-10-9-15-12-19(32-3)18(11-16(15)13-30)26-23-27-22(20(21(24)31)28-29-23)25-17-7-5-4-6-8-17/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,24,31)(H2,25,26,27,29).
What are the key properties of 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175220687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).