(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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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).