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

C30H34ClN11O3 — CID 129078452

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C30H34ClN11O3/c1-18(28(44)35-24(17-43)23-5-4-6-26(34-23)41-11-9-39(2)10-12-41)42-16-20-8-7-19(13-21(20)29(42)45)27-22(31)14-32-30(37-27)36-25-15-33-40(3)38-25/h4-8,13-15,18,24,43H,9-12,16-17H2,1-3H3,(H,35,44)(H,32,36,37,38)/t18-,24-/m1/s1
InChIKeyVQLUZUUFQHHZTE-HOYKHHGWSA-N
MW632.13 g/mol
LogP2.01
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 129078452) has the molecular formula C30H34ClN11O3 and a molecular weight of 632.13 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-[(1S)-2-hydroxy-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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID129078452
Molecular FormulaC30H34ClN11O3
Molecular Weight632.13 g/mol
Exact Mass631.25
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C30H34ClN11O3/c1-18(28(44)35-24(17-43)23-5-4-6-26(34-23)41-11-9-39(2)10-12-41)42-16-20-8-7-19(13-21(20)29(42)45)27-22(31)14-32-30(37-27)36-25-15-33-40(3)38-25/h4-8,13-15,18,24,43H,9-12,16-17H2,1-3H3,(H,35,44)(H,32,36,37,38)/t18-,24-/m1/s1
InChIKeyVQLUZUUFQHHZTE-HOYKHHGWSA-N
XLogP2.01
TPSA157.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.13
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

CID 129053409
CID 129053409
CID 129053491
CID 129053491
CID 134129123
CID 134129123
CID 129053010
CID 129053010
CID 129053060
CID 129053060
CID 129077298
CID 129077298
CID 129077852
CID 129077852
CID 146634280
CID 146634280
CID 146634283
CID 146634283
CID 146634285
CID 146634285
CID 146634737
CID 146634737
CID 146634741
CID 146634741

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-[(1S)-2-hydroxy-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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 129078452) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-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-[(1S)-2-hydroxy-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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](CO)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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The InChIKey is VQLUZUUFQHHZTE-HOYKHHGWSA-N. The full InChI is InChI=1S/C30H34ClN11O3/c1-18(28(44)35-24(17-43)23-5-4-6-26(34-23)41-11-9-39(2)10-12-41)42-16-20-8-7-19(13-21(20)29(42)45)27-22(31)14-32-30(37-27)36-25-15-33-40(3)38-25/h4-8,13-15,18,24,43H,9-12,16-17H2,1-3H3,(H,35,44)(H,32,36,37,38)/t18-,24-/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-[(1S)-2-hydroxy-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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 632.13 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(1S)-2-hydroxy-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129078452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).