N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide

C52H54F2N8O5 — CID 174165367

About N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide

N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide (PubChem CID 174165367) has the molecular formula C52H54F2N8O5 and a molecular weight of 909.05 g/mol. Its IUPAC name is N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide
• PubChem CID: 174165367
• Molecular Formula: C52H54F2N8O5
• Molecular Weight: 909.05 g/mol
• Exact Mass: 908.42
• IUPAC Name: N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide
• SMILES: COc1ccc(C(=O)N2CCC3(CCN(CCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)C)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C52H54F2N8O5/c1-31(2)35-9-11-38(41(54)25-35)49(64)58-42-28-37(53)27-39(32(42)3)47-40-29-43(57-48(40)56-30-55-47)34-7-5-33(6-8-34)13-19-60-21-15-52(16-22-60)17-23-61(24-18-52)50(65)36-10-12-45(67-4)44(26-36)62-20-14-46(63)59-51(62)66/h5-12,25-31H,13-24H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66)
• InChIKey: RAHQHCZNWQDUAV-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.05
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide?

The IUPAC name of N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide (CID 174165367) is N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide.

What is the SMILES notation for N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide?

The canonical SMILES for N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide is COc1ccc(C(=O)N2CCC3(CCN(CCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)C)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide?

The InChIKey is RAHQHCZNWQDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F2N8O5/c1-31(2)35-9-11-38(41(54)25-35)49(64)58-42-28-37(53)27-39(32(42)3)47-40-29-43(57-48(40)56-30-55-47)34-7-5-33(6-8-34)13-19-60-21-15-52(16-22-60)17-23-61(24-18-52)50(65)36-10-12-45(67-4)44(26-36)62-20-14-46(63)59-51(62)66/h5-12,25-31H,13-24H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66).

What are the key properties of N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide?

N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide has a molecular weight of 909.05 g/mol, XLogP of 9.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide is sourced from PubChem (CID 174165367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).