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

C27H32N6O3 — CID 164624632

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCOC3)n1)CN(C)CC2
InChIInChI=1S/C27H32N6O3/c1-33-10-9-17-13-24(35-2)23(12-19(17)15-33)31-27-29-14-21(25(28)34)26(32-27)30-22-8-4-3-7-20(22)18-6-5-11-36-16-18/h3-4,7-8,12-14,18H,5-6,9-11,15-16H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyAVQGHWKTETVLEV-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.95
Rot. Bonds7

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

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 164624632) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide
PubChem CID164624632
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCOC3)n1)CN(C)CC2
InChIInChI=1S/C27H32N6O3/c1-33-10-9-17-13-24(35-2)23(12-19(17)15-33)31-27-29-14-21(25(28)34)26(32-27)30-22-8-4-3-7-20(22)18-6-5-11-36-16-18/h3-4,7-8,12-14,18H,5-6,9-11,15-16H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyAVQGHWKTETVLEV-UHFFFAOYSA-N
XLogP3.95
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide (CID 164624632) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCOC3)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is AVQGHWKTETVLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-33-10-9-17-13-24(35-2)23(12-19(17)15-33)31-27-29-14-21(25(28)34)26(32-27)30-22-8-4-3-7-20(22)18-6-5-11-36-16-18/h3-4,7-8,12-14,18H,5-6,9-11,15-16H2,1-2H3,(H2,28,34)(H2,29,30,31,32).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 164624632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).