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

C30H34ClN11O2 — CID 129078417

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C30H34ClN11O2/c1-18(24-6-5-7-26(35-24)41-12-10-39(3)11-13-41)34-28(43)19(2)42-17-21-9-8-20(14-22(21)29(42)44)27-23(31)15-32-30(37-27)36-25-16-33-40(4)38-25/h5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,34,43)(H,32,36,37,38)/t18-,19-/m1/s1
InChIKeyVCTMFBAEDSBGDU-RTBURBONSA-N
MW616.13 g/mol
LogP3.04
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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-methyltriazol-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 129078417) has the molecular formula C30H34ClN11O2 and a molecular weight of 616.13 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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-methyltriazol-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 CID129078417
Molecular FormulaC30H34ClN11O2
Molecular Weight616.13 g/mol
Exact Mass615.26
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C30H34ClN11O2/c1-18(24-6-5-7-26(35-24)41-12-10-39(3)11-13-41)34-28(43)19(2)42-17-21-9-8-20(14-22(21)29(42)44)27-23(31)15-32-30(37-27)36-25-16-33-40(4)38-25/h5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,34,43)(H,32,36,37,38)/t18-,19-/m1/s1
InChIKeyVCTMFBAEDSBGDU-RTBURBONSA-N
XLogP3.04
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.13
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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-methyltriazol-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-methyltriazol-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 129078417) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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-methyltriazol-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-methyltriazol-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 C[C@H](C(=O)N[C@H](C)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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 VCTMFBAEDSBGDU-RTBURBONSA-N. The full InChI is InChI=1S/C30H34ClN11O2/c1-18(24-6-5-7-26(35-24)41-12-10-39(3)11-13-41)34-28(43)19(2)42-17-21-9-8-20(14-22(21)29(42)44)27-23(31)15-32-30(37-27)36-25-16-33-40(4)38-25/h5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,34,43)(H,32,36,37,38)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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-methyltriazol-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 616.13 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-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 129078417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).