tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H32N6O3 — CID 155709598

IUPACtert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNc1nc(Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ncc1C(=O)NC(C)C
InChIInChI=1S/C23H32N6O3/c1-14(2)26-20(30)18-12-25-21(28-19(18)24-6)27-17-8-7-16-13-29(10-9-15(16)11-17)22(31)32-23(3,4)5/h7-8,11-12,14H,9-10,13H2,1-6H3,(H,26,30)(H2,24,25,27,28)
InChIKeyNAHVEZOXVQMUGO-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155709598) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155709598
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Nametert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNc1nc(Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ncc1C(=O)NC(C)C
InChIInChI=1S/C23H32N6O3/c1-14(2)26-20(30)18-12-25-21(28-19(18)24-6)27-17-8-7-16-13-29(10-9-15(16)11-17)22(31)32-23(3,4)5/h7-8,11-12,14H,9-10,13H2,1-6H3,(H,26,30)(H2,24,25,27,28)
InChIKeyNAHVEZOXVQMUGO-UHFFFAOYSA-N
XLogP3.69
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
CID 142557784
tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138522898
tert-butyl 6-[[1-(1-tert-butylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523005
tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523196
4-[(6-tert-butyl-2-pyridinyl)amino]-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 138554147
tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163261278
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557150
tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138522972
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523027
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155709598) is tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CNc1nc(Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ncc1C(=O)NC(C)C.
What is the InChIKey of tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NAHVEZOXVQMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-14(2)26-20(30)18-12-25-21(28-19(18)24-6)27-17-8-7-16-13-29(10-9-15(16)11-17)22(31)32-23(3,4)5/h7-8,11-12,14H,9-10,13H2,1-6H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155709598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).