4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide

C32H40N8O4 — CID 137354282

IUPAC4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
SMILESCC(C)Cc1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCCO)n4)c4ccccc43)cn12
InChIInChI=1S/C32H40N8O4/c1-19(2)16-28-39-38-27-13-10-20(18-40(27)28)44-24-12-11-23(21-8-6-7-9-22(21)24)34-31(43)37-26-17-25(32(3,4)5)35-29(36-26)30(42)33-14-15-41/h6-10,13,17-19,23-24,41H,11-12,14-16H2,1-5H3,(H,33,42)(H2,34,35,36,37,43)/t23-,24+/m0/s1
InChIKeyCPPGGCNUTDTVND-BJKOFHAPSA-N
MW600.72 g/mol
LogP4.51
Rot. Bonds9

About 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide

4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide (PubChem CID 137354282) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
PubChem CID137354282
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
SMILESCC(C)Cc1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCCO)n4)c4ccccc43)cn12
InChIInChI=1S/C32H40N8O4/c1-19(2)16-28-39-38-27-13-10-20(18-40(27)28)44-24-12-11-23(21-8-6-7-9-22(21)24)34-31(43)37-26-17-25(32(3,4)5)35-29(36-26)30(42)33-14-15-41/h6-10,13,17-19,23-24,41H,11-12,14-16H2,1-5H3,(H,33,42)(H2,34,35,36,37,43)/t23-,24+/m0/s1
InChIKeyCPPGGCNUTDTVND-BJKOFHAPSA-N
XLogP4.51
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide with MolForge

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Related Compounds

4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-2-carboxamide
CID 137354273
4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide
CID 137354300
4-tert-butyl-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
CID 137354717
1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354277
ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate
CID 137355097
4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
CID 137354647
4-tert-butyl-N-[2-[2-methoxyethyl(methyl)amino]-2-methylpropyl]-6-[[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
CID 137354748
4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide
CID 137354217
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]-4-methylpentanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 159216162
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 157317205
1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 149139689
1-[6-tert-butyl-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354231

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide?
The IUPAC name of 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide (CID 137354282) is 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide is CC(C)Cc1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCCO)n4)c4ccccc43)cn12.
What is the InChIKey of 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide?
The InChIKey is CPPGGCNUTDTVND-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-19(2)16-28-39-38-27-13-10-20(18-40(27)28)44-24-12-11-23(21-8-6-7-9-22(21)24)34-31(43)37-26-17-25(32(3,4)5)35-29(36-26)30(42)33-14-15-41/h6-10,13,17-19,23-24,41H,11-12,14-16H2,1-5H3,(H,33,42)(H2,34,35,36,37,43)/t23-,24+/m0/s1.
What are the key properties of 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide?
4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-hydroxyethyl)-6-[[(1S,4R)-4-[[3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide is sourced from PubChem (CID 137354282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).