N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C52H54F2N8O7 — CID 139534309

About N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 139534309) has the molecular formula C52H54F2N8O7 and a molecular weight of 941.05 g/mol. Its IUPAC name is N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 139534309
• Molecular Formula: C52H54F2N8O7
• Molecular Weight: 941.05 g/mol
• Exact Mass: 940.41
• IUPAC Name: N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)C[C@@H]3CO)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C52H54F2N8O7/c1-30-38(23-36(53)24-41(30)58-48(65)37-11-10-34(22-40(37)54)51(2,3)68)46-39-25-42(57-47(39)56-29-55-46)32-7-5-31(6-8-32)26-60-18-14-52(35(27-60)28-63)15-19-61(20-16-52)49(66)33-9-12-44(69-4)43(21-33)62-17-13-45(64)59-50(62)67/h5-12,21-25,29,35,63,68H,13-20,26-28H2,1-4H3,(H,58,65)(H,55,56,57)(H,59,64,67)/t35-/m1/s1
• InChIKey: AUDVPVGUMOTZTQ-PGUFJCEWSA-N
• XLogP: 7.55
• TPSA: 193.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.05
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 139534309) is N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

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

The canonical SMILES for N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)C[C@@H]3CO)CC2)cc1N1CCC(=O)NC1=O.

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

The InChIKey is AUDVPVGUMOTZTQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C52H54F2N8O7/c1-30-38(23-36(53)24-41(30)58-48(65)37-11-10-34(22-40(37)54)51(2,3)68)46-39-25-42(57-47(39)56-29-55-46)32-7-5-31(6-8-32)26-60-18-14-52(35(27-60)28-63)15-19-61(20-16-52)49(66)33-9-12-44(69-4)43(21-33)62-17-13-45(64)59-50(62)67/h5-12,21-25,29,35,63,68H,13-20,26-28H2,1-4H3,(H,58,65)(H,55,56,57)(H,59,64,67)/t35-/m1/s1.

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

N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 941.05 g/mol, XLogP of 7.55, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[[(5R)-9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 139534309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).