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

C32H35ClN10O2 — CID 129077424

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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESCc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N5CCN(C)CC5)n3)C4)n2)n1
InChIInChI=1S/C32H35ClN10O2/c1-19(26-6-5-7-28(38-26)42-14-12-41(4)13-15-42)36-30(44)20(2)43-18-23-9-8-22(16-24(23)31(43)45)29-25(33)17-35-32(40-29)39-27-10-11-34-21(3)37-27/h5-11,16-17,19-20H,12-15,18H2,1-4H3,(H,36,44)(H,34,35,37,39,40)/t19-,20-/m1/s1
InChIKeyLWXKFDQBZUGAIU-WOJBJXKFSA-N
MW627.15 g/mol
LogP4.01
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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 129077424) has the molecular formula C32H35ClN10O2 and a molecular weight of 627.15 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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID129077424
Molecular FormulaC32H35ClN10O2
Molecular Weight627.15 g/mol
Exact Mass626.26
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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESCc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N5CCN(C)CC5)n3)C4)n2)n1
InChIInChI=1S/C32H35ClN10O2/c1-19(26-6-5-7-28(38-26)42-14-12-41(4)13-15-42)36-30(44)20(2)43-18-23-9-8-22(16-24(23)31(43)45)29-25(33)17-35-32(40-29)39-27-10-11-34-21(3)37-27/h5-11,16-17,19-20H,12-15,18H2,1-4H3,(H,36,44)(H,34,35,37,39,40)/t19-,20-/m1/s1
InChIKeyLWXKFDQBZUGAIU-WOJBJXKFSA-N
XLogP4.01
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.15
LogP ≤ 54.01
H-Bond Donors ≤ 52
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-[(1R)-1-[6-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 129077424) 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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is Cc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N5CCN(C)CC5)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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The InChIKey is LWXKFDQBZUGAIU-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H35ClN10O2/c1-19(26-6-5-7-28(38-26)42-14-12-41(4)13-15-42)36-30(44)20(2)43-18-23-9-8-22(16-24(23)31(43)45)29-25(33)17-35-32(40-29)39-27-10-11-34-21(3)37-27/h5-11,16-17,19-20H,12-15,18H2,1-4H3,(H,36,44)(H,34,35,37,39,40)/t19-,20-/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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 627.15 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 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-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129077424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).