4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

C26H32N8O — CID 138553671

IUPAC4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
SMILESCN1CCc2cc(Nc3ncc(C(=O)NC4CC4)c(Nc4ccnc(C(C)(C)C)n4)n3)ccc2C1
InChIInChI=1S/C26H32N8O/c1-26(2,3)24-27-11-9-21(32-24)31-22-20(23(35)29-18-7-8-18)14-28-25(33-22)30-19-6-5-17-15-34(4)12-10-16(17)13-19/h5-6,9,11,13-14,18H,7-8,10,12,15H2,1-4H3,(H,29,35)(H2,27,28,30,31,32,33)
InChIKeyMZCMMNBIQZWFNX-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.93
Rot. Bonds6

About 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (PubChem CID 138553671) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
PubChem CID138553671
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
SMILESCN1CCc2cc(Nc3ncc(C(=O)NC4CC4)c(Nc4ccnc(C(C)(C)C)n4)n3)ccc2C1
InChIInChI=1S/C26H32N8O/c1-26(2,3)24-27-11-9-21(32-24)31-22-20(23(35)29-18-7-8-18)14-28-25(33-22)30-19-6-5-17-15-34(4)12-10-16(17)13-19/h5-6,9,11,13-14,18H,7-8,10,12,15H2,1-4H3,(H,29,35)(H2,27,28,30,31,32,33)
InChIKeyMZCMMNBIQZWFNX-UHFFFAOYSA-N
XLogP3.93
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709284
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
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
N-cyclopropyl-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
N-cyclopropyl-4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557605
4-[(6-tert-butyl-2-pyridinyl)amino]-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 138554147
N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557240
N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557419
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709498
N-cyclopropyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557366
4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide
CID 138554076
N-cyclopropyl-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidine-5-carboxamide
CID 138553940

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (CID 138553671) is 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is CN1CCc2cc(Nc3ncc(C(=O)NC4CC4)c(Nc4ccnc(C(C)(C)C)n4)n3)ccc2C1.
What is the InChIKey of 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is MZCMMNBIQZWFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-26(2,3)24-27-11-9-21(32-24)31-22-20(23(35)29-18-7-8-18)14-28-25(33-22)30-19-6-5-17-15-34(4)12-10-16(17)13-19/h5-6,9,11,13-14,18H,7-8,10,12,15H2,1-4H3,(H,29,35)(H2,27,28,30,31,32,33).
What are the key properties of 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 472.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylpyrimidin-4-yl)amino]-N-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138553671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).