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

C29H30ClN9O2 — CID 137495681

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide
SMILESCCNc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C29H30ClN9O2/c1-5-31-24-8-6-7-23(36-24)16(2)34-27(40)17(3)39-15-20-10-9-19(13-21(20)28(39)41)26-22(30)14-33-29(38-26)37-25-11-12-32-18(4)35-25/h6-14,16-17H,5,15H2,1-4H3,(H,31,36)(H,34,40)(H,32,33,35,37,38)/t16-,17-/m1/s1
InChIKeyCTFCEEOEIVFTFT-IAGOWNOFSA-N
MW572.07 g/mol
LogP4.69
Rot. Bonds9

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

(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide (PubChem CID 137495681) has the molecular formula C29H30ClN9O2 and a molecular weight of 572.07 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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide
PubChem CID137495681
Molecular FormulaC29H30ClN9O2
Molecular Weight572.07 g/mol
Exact Mass571.22
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide
SMILESCCNc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C29H30ClN9O2/c1-5-31-24-8-6-7-23(36-24)16(2)34-27(40)17(3)39-15-20-10-9-19(13-21(20)28(39)41)26-22(30)14-33-29(38-26)37-25-11-12-32-18(4)35-25/h6-14,16-17H,5,15H2,1-4H3,(H,31,36)(H,34,40)(H,32,33,35,37,38)/t16-,17-/m1/s1
InChIKeyCTFCEEOEIVFTFT-IAGOWNOFSA-N
XLogP4.69
TPSA137.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide (CID 137495681) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide is CCNc1cccc([C@@H](C)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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide?
The InChIKey is CTFCEEOEIVFTFT-IAGOWNOFSA-N. The full InChI is InChI=1S/C29H30ClN9O2/c1-5-31-24-8-6-7-23(36-24)16(2)34-27(40)17(3)39-15-20-10-9-19(13-21(20)28(39)41)26-22(30)14-33-29(38-26)37-25-11-12-32-18(4)35-25/h6-14,16-17H,5,15H2,1-4H3,(H,31,36)(H,34,40)(H,32,33,35,37,38)/t16-,17-/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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide has a molecular weight of 572.07 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(1R)-1-[6-(ethylamino)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 137495681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).