N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide

C32H42N10O4S — CID 178063961

About N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide

N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 178063961) has the molecular formula C32H42N10O4S and a molecular weight of 662.82 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 178063961
• Molecular Formula: C32H42N10O4S
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.31
• IUPAC Name: N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)c1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4sc(C)nc4OC4CCC(N(C)C)CC4)C3)c3c(N)ncnn23)nc1OC
• InChI: InChI=1S/C32H42N10O4S/c1-18-37-32(46-21-10-8-20(9-11-21)40(3)4)27(47-18)30(44)38-19-7-6-14-41(16-19)25-15-24(42-26(25)28(33)35-17-36-42)23-13-12-22(29(43)34-2)31(39-23)45-5/h12-13,15,17,19-21H,6-11,14,16H2,1-5H3,(H,34,43)(H,38,44)(H2,33,35,36)/t19-,20?,21?/m1/s1
• InChIKey: URIHRXBLCWUEFD-QNGMFEMESA-N
• XLogP: 3.16
• TPSA: 165.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide (CID 178063961) is N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4sc(C)nc4OC4CCC(N(C)C)CC4)C3)c3c(N)ncnn23)nc1OC.

What is the InChIKey of N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is URIHRXBLCWUEFD-QNGMFEMESA-N. The full InChI is InChI=1S/C32H42N10O4S/c1-18-37-32(46-21-10-8-20(9-11-21)40(3)4)27(47-18)30(44)38-19-7-6-14-41(16-19)25-15-24(42-26(25)28(33)35-17-36-42)23-13-12-22(29(43)34-2)31(39-23)45-5/h12-13,15,17,19-21H,6-11,14,16H2,1-5H3,(H,34,43)(H,38,44)(H2,33,35,36)/t19-,20?,21?/m1/s1.

What are the key properties of N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide?

N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 662.82 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178063961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).