N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C49H50F2N8O6 — CID 167642910

IUPACN-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCCC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12
InChIInChI=1S/C49H50F2N8O6/c1-30-39(23-34(50)24-42(30)55-47(62)38-14-13-33(22-41(38)51)49(2,3)64)45-40-26-43(54-46(40)53-29-52-45)32-11-9-31(10-12-32)27-58-20-18-57(19-21-58)16-5-7-36(60)28-65-37-8-4-6-35(25-37)59-17-15-44(61)56-48(59)63/h4,6,8-14,22-26,29,64H,5,7,15-21,27-28H2,1-3H3,(H,55,62)(H,52,53,54)(H,56,61,63)
InChIKeyTURVOXRUFGKLIZ-UHFFFAOYSA-N
MW884.98 g/mol
LogP7.35
Rot. Bonds15

About N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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 167642910) has the molecular formula C49H50F2N8O6 and a molecular weight of 884.98 g/mol. Its IUPAC name is N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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 NameN-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID167642910
Molecular FormulaC49H50F2N8O6
Molecular Weight884.98 g/mol
Exact Mass884.38
IUPAC NameN-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCCC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12
InChIInChI=1S/C49H50F2N8O6/c1-30-39(23-34(50)24-42(30)55-47(62)38-14-13-33(22-41(38)51)49(2,3)64)45-40-26-43(54-46(40)53-29-52-45)32-11-9-31(10-12-32)27-58-20-18-57(19-21-58)16-5-7-36(60)28-65-37-8-4-6-35(25-37)59-17-15-44(61)56-48(59)63/h4,6,8-14,22-26,29,64H,5,7,15-21,27-28H2,1-3H3,(H,55,62)(H,52,53,54)(H,56,61,63)
InChIKeyTURVOXRUFGKLIZ-UHFFFAOYSA-N
XLogP7.35
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.98
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]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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Related Compounds

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 118728177
8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008680
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117925982
6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-[5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-8-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926004
6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-8-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926102
8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[6-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926206
4-[3-[2-[5-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-6-fluoro-8-(2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926307
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926376
8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-[5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926464
8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926524
4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 121478046
(3R,4S)-N-[3-[6-[4-[[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 139534099

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 167642910) is N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCCC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12.
What is the InChIKey of N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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 TURVOXRUFGKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N8O6/c1-30-39(23-34(50)24-42(30)55-47(62)38-14-13-33(22-41(38)51)49(2,3)64)45-40-26-43(54-46(40)53-29-52-45)32-11-9-31(10-12-32)27-58-20-18-57(19-21-58)16-5-7-36(60)28-65-37-8-4-6-35(25-37)59-17-15-44(61)56-48(59)63/h4,6,8-14,22-26,29,64H,5,7,15-21,27-28H2,1-3H3,(H,55,62)(H,52,53,54)(H,56,61,63).
What are the key properties of N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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 884.98 g/mol, XLogP of 7.35, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazin-1-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 167642910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).