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

C29H30ClN9O3 — CID 129077462

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
SMILESCCNc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C29H30ClN9O3/c1-4-31-24-7-5-6-22(35-24)23(15-40)36-27(41)16(2)39-14-19-9-8-18(12-20(19)28(39)42)26-21(30)13-33-29(38-26)37-25-10-11-32-17(3)34-25/h5-13,16,23,40H,4,14-15H2,1-3H3,(H,31,35)(H,36,41)(H,32,33,34,37,38)/t16-,23-/m1/s1
InChIKeyDUVDFODWVUBLCR-WAIKUNEKSA-N
MW588.07 g/mol
LogP3.66
Rot. Bonds10

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

(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide (PubChem CID 129077462) has the molecular formula C29H30ClN9O3 and a molecular weight of 588.07 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
PubChem CID129077462
Molecular FormulaC29H30ClN9O3
Molecular Weight588.07 g/mol
Exact Mass587.22
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
SMILESCCNc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C29H30ClN9O3/c1-4-31-24-7-5-6-22(35-24)23(15-40)36-27(41)16(2)39-14-19-9-8-18(12-20(19)28(39)42)26-21(30)13-33-29(38-26)37-25-10-11-32-17(3)34-25/h5-13,16,23,40H,4,14-15H2,1-3H3,(H,31,35)(H,36,41)(H,32,33,34,37,38)/t16-,23-/m1/s1
InChIKeyDUVDFODWVUBLCR-WAIKUNEKSA-N
XLogP3.66
TPSA158.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-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-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide (CID 129077462) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide is CCNc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
The InChIKey is DUVDFODWVUBLCR-WAIKUNEKSA-N. The full InChI is InChI=1S/C29H30ClN9O3/c1-4-31-24-7-5-6-22(35-24)23(15-40)36-27(41)16(2)39-14-19-9-8-18(12-20(19)28(39)42)26-21(30)13-33-29(38-26)37-25-10-11-32-17(3)34-25/h5-13,16,23,40H,4,14-15H2,1-3H3,(H,31,35)(H,36,41)(H,32,33,34,37,38)/t16-,23-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide has a molecular weight of 588.07 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).