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

C29H30FN9O3 — CID 164817632

About N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 164817632) has the molecular formula C29H30FN9O3 and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 164817632
• Molecular Formula: C29H30FN9O3
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-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(-c5cnco5)nc4)ncc3F)c[nH]c12)N1CCN(C)CC1
• InChI: InChI=1S/C29H30FN9O3/c1-38-8-10-39(11-9-38)24(16-41-2)28(40)36-23-5-3-4-19-20(13-33-27(19)23)26-21(30)14-34-29(37-26)35-18-6-7-22(32-12-18)25-15-31-17-42-25/h3-7,12-15,17,24,33H,8-11,16H2,1-2H3,(H,36,40)(H,34,35,37)
• InChIKey: UYDKFWXQBNDYTO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 137.33 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	571.62
LogP ≤ 5	3.76
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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 164817632) is N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-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(-c5cnco5)nc4)ncc3F)c[nH]c12)N1CCN(C)CC1.

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

The InChIKey is UYDKFWXQBNDYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O3/c1-38-8-10-39(11-9-38)24(16-41-2)28(40)36-23-5-3-4-19-20(13-33-27(19)23)26-21(30)14-34-29(37-26)35-18-6-7-22(32-12-18)25-15-31-17-42-25/h3-7,12-15,17,24,33H,8-11,16H2,1-2H3,(H,36,40)(H,34,35,37).

What are the key properties of N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 571.62 g/mol, XLogP of 3.76, 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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 164817632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).