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

C28H30ClN9O3 — CID 129078150

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H30ClN9O3/c1-16(26(40)33-22(15-39)21-6-5-7-23(32-21)36(2)3)38-14-18-9-8-17(12-19(18)27(38)41)25-20(29)13-30-28(35-25)34-24-10-11-31-37(24)4/h5-13,16,22,39H,14-15H2,1-4H3,(H,33,40)(H,30,34,35)/t16-,22-/m1/s1
InChIKeyWVBCZQKGEGXQKG-OPAMFIHVSA-N
MW576.06 g/mol
LogP2.93
Rot. Bonds9

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

(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide (PubChem CID 129078150) has the molecular formula C28H30ClN9O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
PubChem CID129078150
Molecular FormulaC28H30ClN9O3
Molecular Weight576.06 g/mol
Exact Mass575.22
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H30ClN9O3/c1-16(26(40)33-22(15-39)21-6-5-7-23(32-21)36(2)3)38-14-18-9-8-17(12-19(18)27(38)41)25-20(29)13-30-28(35-25)34-24-10-11-31-37(24)4/h5-13,16,22,39H,14-15H2,1-4H3,(H,33,40)(H,30,34,35)/t16-,22-/m1/s1
InChIKeyWVBCZQKGEGXQKG-OPAMFIHVSA-N
XLogP2.93
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.06
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

CID 129053409
CID 129053409
CID 129053491
CID 129053491
CID 134129123
CID 134129123
CID 146634276
CID 146634276
CID 146634739
CID 146634739
CID 155534129
CID 155534129
CID 129053010
CID 129053010
CID 129053060
CID 129053060
CID 129077298
CID 129077298
CID 129077852
CID 129077852
CID 129077909
CID 129077909
CID 129078179
CID 129078179

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide (CID 129078150) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide is C[C@H](C(=O)N[C@H](CO)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
The InChIKey is WVBCZQKGEGXQKG-OPAMFIHVSA-N. The full InChI is InChI=1S/C28H30ClN9O3/c1-16(26(40)33-22(15-39)21-6-5-7-23(32-21)36(2)3)38-14-18-9-8-17(12-19(18)27(38)41)25-20(29)13-30-28(35-25)34-24-10-11-31-37(24)4/h5-13,16,22,39H,14-15H2,1-4H3,(H,33,40)(H,30,34,35)/t16-,22-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide has a molecular weight of 576.06 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).