N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide

C45H49N15O6S2 — CID 145257197

About N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide

N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 145257197) has the molecular formula C45H49N15O6S2 and a molecular weight of 960.12 g/mol. Its IUPAC name is N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
• PubChem CID: 145257197
• Molecular Formula: C45H49N15O6S2
• Molecular Weight: 960.12 g/mol
• Exact Mass: 959.34
• IUPAC Name: N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
• SMILES: CNC(=O)c1cc(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(CN(c4csc(C(=O)NC5CCN(C)CC5)c4)c4nc(O[C@H]5CCOC5)c5c(ccn5-c5cnn(C)c5)n4)c3)n2)cs1
• InChI: InChI=1S/C45H49N15O6S2/c1-46-40(61)36-16-28(24-67-36)50-44-51-34-6-12-59(38(34)42(53-44)65-32-8-14-63-22-32)31-19-48-57(21-31)26-60(29-17-37(68-25-29)41(62)49-27-4-10-55(2)11-5-27)45-52-35-7-13-58(30-18-47-56(3)20-30)39(35)43(54-45)66-33-9-15-64-23-33/h6-7,12-13,16-21,24-25,27,32-33H,4-5,8-11,14-15,22-23,26H2,1-3H3,(H,46,61)(H,49,62)(H,50,51,53)/t32-,33-/m0/s1
• InChIKey: QRFLMNKQSCVXGA-LQJZCPKCSA-N
• XLogP: 5.27
• TPSA: 210.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?

The IUPAC name of N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 145257197) is N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CNC(=O)c1cc(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(CN(c4csc(C(=O)NC5CCN(C)CC5)c4)c4nc(O[C@H]5CCOC5)c5c(ccn5-c5cnn(C)c5)n4)c3)n2)cs1.

What is the InChIKey of N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?

The InChIKey is QRFLMNKQSCVXGA-LQJZCPKCSA-N. The full InChI is InChI=1S/C45H49N15O6S2/c1-46-40(61)36-16-28(24-67-36)50-44-51-34-6-12-59(38(34)42(53-44)65-32-8-14-63-22-32)31-19-48-57(21-31)26-60(29-17-37(68-25-29)41(62)49-27-4-10-55(2)11-5-27)45-52-35-7-13-58(30-18-47-56(3)20-30)39(35)43(54-45)66-33-9-15-64-23-33/h6-7,12-13,16-21,24-25,27,32-33H,4-5,8-11,14-15,22-23,26H2,1-3H3,(H,46,61)(H,49,62)(H,50,51,53)/t32-,33-/m0/s1.

What are the key properties of N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?

N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 960.12 g/mol, XLogP of 5.27, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[5-[1-[[[5-[(1-methylpiperidin-4-yl)carbamoyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]methyl]pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 145257197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).