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

C29H30ClN9O2 — CID 129078160

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-(dimethylamino)-2-pyridinyl]ethyl]propanamide
SMILESCc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N(C)C)n3)C4)n2)n1
InChIInChI=1S/C29H30ClN9O2/c1-16(23-7-6-8-25(35-23)38(4)5)33-27(40)17(2)39-15-20-10-9-19(13-21(20)28(39)41)26-22(30)14-32-29(37-26)36-24-11-12-31-18(3)34-24/h6-14,16-17H,15H2,1-5H3,(H,33,40)(H,31,32,34,36,37)/t16-,17-/m1/s1
InChIKeyQQRFOTLRWQAZDJ-IAGOWNOFSA-N
MW572.07 g/mol
LogP4.32
Rot. Bonds8

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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide (PubChem CID 129078160) 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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide
PubChem CID129078160
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-(dimethylamino)-2-pyridinyl]ethyl]propanamide
SMILESCc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N(C)C)n3)C4)n2)n1
InChIInChI=1S/C29H30ClN9O2/c1-16(23-7-6-8-25(35-23)38(4)5)33-27(40)17(2)39-15-20-10-9-19(13-21(20)28(39)41)26-22(30)14-32-29(37-26)36-24-11-12-31-18(3)34-24/h6-14,16-17H,15H2,1-5H3,(H,33,40)(H,31,32,34,36,37)/t16-,17-/m1/s1
InChIKeyQQRFOTLRWQAZDJ-IAGOWNOFSA-N
XLogP4.32
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide (CID 129078160) 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-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide is Cc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N(C)C)n3)C4)n2)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-(dimethylamino)-2-pyridinyl]ethyl]propanamide?
The InChIKey is QQRFOTLRWQAZDJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C29H30ClN9O2/c1-16(23-7-6-8-25(35-23)38(4)5)33-27(40)17(2)39-15-20-10-9-19(13-21(20)28(39)41)26-22(30)14-32-29(37-26)36-24-11-12-31-18(3)34-24/h6-14,16-17H,15H2,1-5H3,(H,33,40)(H,31,32,34,36,37)/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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide has a molecular weight of 572.07 g/mol, XLogP of 4.32, 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-[(2-methylpyrimidin-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 129078160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).