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

C33H36ClN9O3 — CID 129077962

IUPAC(2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESCOc1ccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N5CCN(C)CC5)n3)C4)n2)cn1
InChIInChI=1S/C33H36ClN9O3/c1-20(27-6-5-7-28(39-27)42-14-12-41(3)13-15-42)37-31(44)21(2)43-19-23-9-8-22(16-25(23)32(43)45)30-26(34)18-36-33(40-30)38-24-10-11-29(46-4)35-17-24/h5-11,16-18,20-21H,12-15,19H2,1-4H3,(H,37,44)(H,36,38,40)/t20-,21-/m1/s1
InChIKeyDRIVRNHFWIYNNC-NHCUHLMSSA-N
MW642.16 g/mol
LogP4.31
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 129077962) has the molecular formula C33H36ClN9O3 and a molecular weight of 642.16 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID129077962
Molecular FormulaC33H36ClN9O3
Molecular Weight642.16 g/mol
Exact Mass641.26
IUPAC Name(2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESCOc1ccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N5CCN(C)CC5)n3)C4)n2)cn1
InChIInChI=1S/C33H36ClN9O3/c1-20(27-6-5-7-28(39-27)42-14-12-41(3)13-15-42)37-31(44)21(2)43-19-23-9-8-22(16-25(23)32(43)45)30-26(34)18-36-33(40-30)38-24-10-11-29(46-4)35-17-24/h5-11,16-18,20-21H,12-15,19H2,1-4H3,(H,37,44)(H,36,38,40)/t20-,21-/m1/s1
InChIKeyDRIVRNHFWIYNNC-NHCUHLMSSA-N
XLogP4.31
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.16
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 129077962) is (2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is COc1ccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cccc(N5CCN(C)CC5)n3)C4)n2)cn1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)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 DRIVRNHFWIYNNC-NHCUHLMSSA-N. The full InChI is InChI=1S/C33H36ClN9O3/c1-20(27-6-5-7-28(39-27)42-14-12-41(3)13-15-42)37-31(44)21(2)43-19-23-9-8-22(16-25(23)32(43)45)30-26(34)18-36-33(40-30)38-24-10-11-29(46-4)35-17-24/h5-11,16-18,20-21H,12-15,19H2,1-4H3,(H,37,44)(H,36,38,40)/t20-,21-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)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 642.16 g/mol, XLogP of 4.31, 9 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-[(6-methoxy-3-pyridinyl)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 129077962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).