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

C35H47N9O5 — CID 137354717

IUPAC4-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
SMILESCOCCN(C)CCNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@H](C)OC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C35H47N9O5/c1-22(48-7)32-42-41-30-15-12-23(21-44(30)32)49-27-14-13-26(24-10-8-9-11-25(24)27)37-34(46)40-29-20-28(35(2,3)4)38-31(39-29)33(45)36-16-17-43(5)18-19-47-6/h8-12,15,20-22,26-27H,13-14,16-19H2,1-7H3,(H,36,45)(H2,37,38,39,40,46)/t22-,26-,27+/m0/s1
InChIKeyBMSPAYBJUDZMDE-WDDWZANVSA-N
MW673.82 g/mol
LogP4.61
Rot. Bonds13

About 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

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 (PubChem CID 137354717) has the molecular formula C35H47N9O5 and a molecular weight of 673.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID137354717
Molecular FormulaC35H47N9O5
Molecular Weight673.82 g/mol
Exact Mass673.37
IUPAC Name4-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
SMILESCOCCN(C)CCNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@H](C)OC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C35H47N9O5/c1-22(48-7)32-42-41-30-15-12-23(21-44(30)32)49-27-14-13-26(24-10-8-9-11-25(24)27)37-34(46)40-29-20-28(35(2,3)4)38-31(39-29)33(45)36-16-17-43(5)18-19-47-6/h8-12,15,20-22,26-27H,13-14,16-19H2,1-7H3,(H,36,45)(H2,37,38,39,40,46)/t22-,26-,27+/m0/s1
InChIKeyBMSPAYBJUDZMDE-WDDWZANVSA-N
XLogP4.61
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(C)CCNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@H](C)OC)n4c3)c3ccccc32)cc(C(C)(C)C)n1.
What is the InChIKey of 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?
The InChIKey is BMSPAYBJUDZMDE-WDDWZANVSA-N. The full InChI is InChI=1S/C35H47N9O5/c1-22(48-7)32-42-41-30-15-12-23(21-44(30)32)49-27-14-13-26(24-10-8-9-11-25(24)27)37-34(46)40-29-20-28(35(2,3)4)38-31(39-29)33(45)36-16-17-43(5)18-19-47-6/h8-12,15,20-22,26-27H,13-14,16-19H2,1-7H3,(H,36,45)(H2,37,38,39,40,46)/t22-,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 673.82 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137354717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).