N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

C29H31FN10O2 — CID 164817664

About N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 164817664) has the molecular formula C29H31FN10O2 and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 164817664
• Molecular Formula: C29H31FN10O2
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.26
• IUPAC Name: N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
• SMILES: COCC(C(=O)Nc1cccc2c(-c3nc(Nc4ccc(-n5ccnc5)nc4)ncc3F)c[nH]c12)N1CCN(C)CC1
• InChI: InChI=1S/C29H31FN10O2/c1-38-10-12-39(13-11-38)24(17-42-2)28(41)36-23-5-3-4-20-21(15-33-27(20)23)26-22(30)16-34-29(37-26)35-19-6-7-25(32-14-19)40-9-8-31-18-40/h3-9,14-16,18,24,33H,10-13,17H2,1-2H3,(H,36,41)(H,34,35,37)
• InChIKey: GXXKTSVJIRWLOQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 129.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 164817664) is N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COCC(C(=O)Nc1cccc2c(-c3nc(Nc4ccc(-n5ccnc5)nc4)ncc3F)c[nH]c12)N1CCN(C)CC1.

What is the InChIKey of N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is GXXKTSVJIRWLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN10O2/c1-38-10-12-39(13-11-38)24(17-42-2)28(41)36-23-5-3-4-20-21(15-33-27(20)23)26-22(30)16-34-29(37-26)35-19-6-7-25(32-14-19)40-9-8-31-18-40/h3-9,14-16,18,24,33H,10-13,17H2,1-2H3,(H,36,41)(H,34,35,37).

What are the key properties of N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 570.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 164817664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).