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

C39H55N9O5 — CID 137354748

About 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

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 (PubChem CID 137354748) has the molecular formula C39H55N9O5 and a molecular weight of 729.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137354748
• Molecular Formula: C39H55N9O5
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.43
• IUPAC Name: 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
• SMILES: COCCN(C)C(C)(C)CNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)COC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
• InChI: InChI=1S/C39H55N9O5/c1-37(2,3)30-21-31(43-33(42-30)34(49)40-23-39(6,7)47(8)19-20-51-9)44-36(50)41-28-16-17-29(27-14-12-11-13-26(27)28)53-25-15-18-32-45-46-35(48(32)22-25)38(4,5)24-52-10/h11-15,18,21-22,28-29H,16-17,19-20,23-24H2,1-10H3,(H,40,49)(H2,41,42,43,44,50)/t28-,29+/m0/s1
• InChIKey: LNWYMUIZYFNNDZ-URLMMPGGSA-N
• XLogP: 5.60
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCN(C)C(C)(C)CNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)COC)n4c3)c3ccccc32)cc(C(C)(C)C)n1.

What is the InChIKey of 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?

The InChIKey is LNWYMUIZYFNNDZ-URLMMPGGSA-N. The full InChI is InChI=1S/C39H55N9O5/c1-37(2,3)30-21-31(43-33(42-30)34(49)40-23-39(6,7)47(8)19-20-51-9)44-36(50)41-28-16-17-29(27-14-12-11-13-26(27)28)53-25-15-18-32-45-46-35(48(32)22-25)38(4,5)24-52-10/h11-15,18,21-22,28-29H,16-17,19-20,23-24H2,1-10H3,(H,40,49)(H2,41,42,43,44,50)/t28-,29+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 729.93 g/mol, XLogP of 5.60, 14 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]-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 is sourced from PubChem (CID 137354748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).