N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide

C33H43N7O2 — CID 71086655

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide (PubChem CID 71086655) has the molecular formula C33H43N7O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
• PubChem CID: 71086655
• Molecular Formula: C33H43N7O2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.35
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
• SMILES: COc1cc(C2CN(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c32)ccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C33H43N7O2/c1-38-16-18-39(19-17-38)25-10-12-26(13-11-25)40-21-27(31-32(34)35-22-36-33(31)40)24-9-14-28(29(20-24)42-2)37-30(41)15-8-23-6-4-3-5-7-23/h3-7,9,14,20,22,25-27H,8,10-13,15-19,21H2,1-2H3,(H,37,41)(H2,34,35,36)
• InChIKey: VAQXFWROOKVPQU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide (CID 71086655) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide is COc1cc(C2CN(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c32)ccc1NC(=O)CCc1ccccc1.

What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?

The InChIKey is VAQXFWROOKVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O2/c1-38-16-18-39(19-17-38)25-10-12-26(13-11-25)40-21-27(31-32(34)35-22-36-33(31)40)24-9-14-28(29(20-24)42-2)37-30(41)15-8-23-6-4-3-5-7-23/h3-7,9,14,20,22,25-27H,8,10-13,15-19,21H2,1-2H3,(H,37,41)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide has a molecular weight of 569.75 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide is sourced from PubChem (CID 71086655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).