N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C53H57F2N9O7 — CID 139534390

About N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 139534390) has the molecular formula C53H57F2N9O7 and a molecular weight of 970.09 g/mol. Its IUPAC name is N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 139534390
• Molecular Formula: C53H57F2N9O7
• Molecular Weight: 970.09 g/mol
• Exact Mass: 969.43
• IUPAC Name: N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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)N2CCN(CCN3CCC(COc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C53H57F2N9O7/c1-32-40(27-37(54)28-43(32)59-50(66)39-11-8-36(26-42(39)55)53(2,3)69)48-41-29-44(58-49(41)57-31-56-48)34-5-9-38(10-6-34)71-30-33-13-16-61(17-14-33)19-20-62-21-23-63(24-22-62)51(67)35-7-12-46(70-4)45(25-35)64-18-15-47(65)60-52(64)68/h5-12,25-29,31,33,69H,13-24,30H2,1-4H3,(H,59,66)(H,56,57,58)(H,60,65,68)
• InChIKey: QBRGKTVVLYAOCY-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.09
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 139534390) is N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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)N2CCN(CCN3CCC(COc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is QBRGKTVVLYAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F2N9O7/c1-32-40(27-37(54)28-43(32)59-50(66)39-11-8-36(26-42(39)55)53(2,3)69)48-41-29-44(58-49(41)57-31-56-48)34-5-9-38(10-6-34)71-30-33-13-16-61(17-14-33)19-20-62-21-23-63(24-22-62)51(67)35-7-12-46(70-4)45(25-35)64-18-15-47(65)60-52(64)68/h5-12,25-29,31,33,69H,13-24,30H2,1-4H3,(H,59,66)(H,56,57,58)(H,60,65,68).

What are the key properties of N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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 970.09 g/mol, XLogP of 7.36, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethyl]piperidin-4-yl]methoxy]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 139534390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).