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

C53H56F2N8O6 — CID 139534323

IUPACN-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCc1ccc(C(=O)N2CCC(OC3CCN(CCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C53H56F2N8O6/c1-31-5-8-35(25-46(31)63-24-18-47(64)60-52(63)67)51(66)62-22-16-39(17-23-62)69-38-14-20-61(21-15-38)19-13-33-6-9-34(10-7-33)45-29-42-48(56-30-57-49(42)58-45)41-27-37(54)28-44(32(41)2)59-50(65)40-12-11-36(26-43(40)55)53(3,4)68/h5-12,25-30,38-39,68H,13-24H2,1-4H3,(H,59,65)(H,56,57,58)(H,60,64,67)
InChIKeyWGFFIAKKUZTSNQ-UHFFFAOYSA-N
MW939.08 g/mol
LogP8.44
Rot. Bonds12

About N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 139534323) has the molecular formula C53H56F2N8O6 and a molecular weight of 939.08 g/mol. Its IUPAC name is N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID139534323
Molecular FormulaC53H56F2N8O6
Molecular Weight939.08 g/mol
Exact Mass938.43
IUPAC NameN-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCc1ccc(C(=O)N2CCC(OC3CCN(CCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C53H56F2N8O6/c1-31-5-8-35(25-46(31)63-24-18-47(64)60-52(63)67)51(66)62-22-16-39(17-23-62)69-38-14-20-61(21-15-38)19-13-33-6-9-34(10-7-33)45-29-42-48(56-30-57-49(42)58-45)41-27-37(54)28-44(32(41)2)59-50(65)40-12-11-36(26-43(40)55)53(3,4)68/h5-12,25-30,38-39,68H,13-24H2,1-4H3,(H,59,65)(H,56,57,58)(H,60,64,67)
InChIKeyWGFFIAKKUZTSNQ-UHFFFAOYSA-N
XLogP8.44
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.08
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 139534323) is N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is Cc1ccc(C(=O)N2CCC(OC3CCN(CCc4ccc(-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-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is WGFFIAKKUZTSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N8O6/c1-31-5-8-35(25-46(31)63-24-18-47(64)60-52(63)67)51(66)62-22-16-39(17-23-62)69-38-14-20-61(21-15-38)19-13-33-6-9-34(10-7-33)45-29-42-48(56-30-57-49(42)58-45)41-27-37(54)28-44(32(41)2)59-50(65)40-12-11-36(26-43(40)55)53(3,4)68/h5-12,25-30,38-39,68H,13-24H2,1-4H3,(H,59,65)(H,56,57,58)(H,60,64,67).
What are the key properties of N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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 939.08 g/mol, XLogP of 8.44, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]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 139534323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).