(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide

C28H30ClN9O2 — CID 129078390

IUPAC(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)c4)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H30ClN9O2/c1-16(23-7-6-8-24(34-23)36(3)4)32-26(39)17(2)38-14-19-10-9-18(11-21(19)27(38)40)25-22(29)13-30-28(35-25)33-20-12-31-37(5)15-20/h6-13,15-17H,14H2,1-5H3,(H,32,39)(H,30,33,35)/t16-,17-/m1/s1
InChIKeyPWOVPCGJRSXBEN-IAGOWNOFSA-N
MW560.06 g/mol
LogP3.96
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide (PubChem CID 129078390) has the molecular formula C28H30ClN9O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide
PubChem CID129078390
Molecular FormulaC28H30ClN9O2
Molecular Weight560.06 g/mol
Exact Mass559.22
IUPAC Name(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)c4)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H30ClN9O2/c1-16(23-7-6-8-24(34-23)36(3)4)32-26(39)17(2)38-14-19-10-9-18(11-21(19)27(38)40)25-22(29)13-30-28(35-25)33-20-12-31-37(5)15-20/h6-13,15-17H,14H2,1-5H3,(H,32,39)(H,30,33,35)/t16-,17-/m1/s1
InChIKeyPWOVPCGJRSXBEN-IAGOWNOFSA-N
XLogP3.96
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.06
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 71268957
Unc1999
CID 72551585
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1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
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CID 53230343
8-{[2-(4-{[1-(2-Amino-2-oxoethyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-chloroisonicotinoyl]amino}-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53322170
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604256
(R)-3-Methyl-7-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 122604287
(3S)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
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N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide (CID 129078390) is (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)c4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?
The InChIKey is PWOVPCGJRSXBEN-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H30ClN9O2/c1-16(23-7-6-8-24(34-23)36(3)4)32-26(39)17(2)38-14-19-10-9-18(11-21(19)27(38)40)25-22(29)13-30-28(35-25)33-20-12-31-37(5)15-20/h6-13,15-17H,14H2,1-5H3,(H,32,39)(H,30,33,35)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide has a molecular weight of 560.06 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129078390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).