3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide

C53H57F2N9O6 — CID 139534351

About 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide

3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide (PubChem CID 139534351) has the molecular formula C53H57F2N9O6 and a molecular weight of 954.09 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide
• PubChem CID: 139534351
• Molecular Formula: C53H57F2N9O6
• Molecular Weight: 954.09 g/mol
• Exact Mass: 953.44
• IUPAC Name: 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCN2CCC3(CC2)CCN(Cc2ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc2)CC3)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C53H57F2N9O6/c1-32-39(27-37(54)28-42(32)60-50(67)38-11-10-36(26-41(38)55)52(2,3)69)47-40-29-43(59-48(40)58-31-57-47)34-7-5-33(6-8-34)30-63-22-16-53(17-23-63)14-20-62(21-15-53)24-18-56-49(66)35-9-12-45(70-4)44(25-35)64-19-13-46(65)61-51(64)68/h5-12,25-29,31,69H,13-24,30H2,1-4H3,(H,56,66)(H,60,67)(H,57,58,59)(H,61,65,68)
• InChIKey: BNGKLLIMOBYYDW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 185.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.09
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide (CID 139534351) is 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide.

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

The canonical SMILES for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCN2CCC3(CC2)CCN(Cc2ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc2)CC3)cc1N1CCC(=O)NC1=O.

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

The InChIKey is BNGKLLIMOBYYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F2N9O6/c1-32-39(27-37(54)28-42(32)60-50(67)38-11-10-36(26-41(38)55)52(2,3)69)47-40-29-43(59-48(40)58-31-57-47)34-7-5-33(6-8-34)30-63-22-16-53(17-23-63)14-20-62(21-15-53)24-18-56-49(66)35-9-12-45(70-4)44(25-35)64-19-13-46(65)61-51(64)68/h5-12,25-29,31,69H,13-24,30H2,1-4H3,(H,56,66)(H,60,67)(H,57,58,59)(H,61,65,68).

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

3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide has a molecular weight of 954.09 g/mol, XLogP of 7.92, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[3-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 139534351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).