2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one

C50H53ClN8O6 — CID 174252491

IUPAC2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NC(O)CCC1N1Cc2cc(OCCCCCCCC(=O)N3CCC4(CC3)CCN(c3cncc(Nc5ncc(Cl)c(-c6cccc(-c7ccccc7)c6)n5)c3)C4=O)ccc2C1=O
InChIInChI=1S/C50H53ClN8O6/c51-41-31-53-49(56-45(41)35-13-9-12-34(26-35)33-10-5-4-6-11-33)54-37-28-38(30-52-29-37)58-24-21-50(48(58)64)19-22-57(23-20-50)44(61)14-7-2-1-3-8-25-65-39-15-16-40-36(27-39)32-59(47(40)63)42-17-18-43(60)55-46(42)62/h4-6,9-13,15-16,26-31,42-43,60H,1-3,7-8,14,17-25,32H2,(H,55,62)(H,53,54,56)
InChIKeyRTRMAZLBYVXEQO-UHFFFAOYSA-N
MW897.48 g/mol
LogP7.92
Rot. Bonds15

About 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 174252491) has the molecular formula C50H53ClN8O6 and a molecular weight of 897.48 g/mol. Its IUPAC name is 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID174252491
Molecular FormulaC50H53ClN8O6
Molecular Weight897.48 g/mol
Exact Mass896.38
IUPAC Name2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NC(O)CCC1N1Cc2cc(OCCCCCCCC(=O)N3CCC4(CC3)CCN(c3cncc(Nc5ncc(Cl)c(-c6cccc(-c7ccccc7)c6)n5)c3)C4=O)ccc2C1=O
InChIInChI=1S/C50H53ClN8O6/c51-41-31-53-49(56-45(41)35-13-9-12-34(26-35)33-10-5-4-6-11-33)54-37-28-38(30-52-29-37)58-24-21-50(48(58)64)19-22-57(23-20-50)44(61)14-7-2-1-3-8-25-65-39-15-16-40-36(27-39)32-59(47(40)63)42-17-18-43(60)55-46(42)62/h4-6,9-13,15-16,26-31,42-43,60H,1-3,7-8,14,17-25,32H2,(H,55,62)(H,53,54,56)
InChIKeyRTRMAZLBYVXEQO-UHFFFAOYSA-N
XLogP7.92
TPSA170.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.48
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Related Compounds

5-[8-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-8-oxooctoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171626831
3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172591999
5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171626917
2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one
CID 171626992
2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 171627306
5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde
CID 172592619
3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172590303
3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172591216
3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166993797
1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide
CID 171627287
3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166994176
N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide
CID 171626873

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 174252491) is 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NC(O)CCC1N1Cc2cc(OCCCCCCCC(=O)N3CCC4(CC3)CCN(c3cncc(Nc5ncc(Cl)c(-c6cccc(-c7ccccc7)c6)n5)c3)C4=O)ccc2C1=O.
What is the InChIKey of 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is RTRMAZLBYVXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53ClN8O6/c51-41-31-53-49(56-45(41)35-13-9-12-34(26-35)33-10-5-4-6-11-33)54-37-28-38(30-52-29-37)58-24-21-50(48(58)64)19-22-57(23-20-50)44(61)14-7-2-1-3-8-25-65-39-15-16-40-36(27-39)32-59(47(40)63)42-17-18-43(60)55-46(42)62/h4-6,9-13,15-16,26-31,42-43,60H,1-3,7-8,14,17-25,32H2,(H,55,62)(H,53,54,56).
What are the key properties of 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 897.48 g/mol, XLogP of 7.92, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-8-[8-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octanoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 174252491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).