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

C27H29ClN10O2 — CID 129077929

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-(dimethylamino)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H29ClN10O2/c1-15(21-7-6-8-23(32-21)36(3)4)31-25(39)16(2)38-14-18-10-9-17(11-19(18)26(38)40)24-20(28)12-29-27(34-24)33-22-13-30-37(5)35-22/h6-13,15-16H,14H2,1-5H3,(H,31,39)(H,29,33,34,35)/t15-,16-/m1/s1
InChIKeySWHDZWNCVSTXAD-HZPDHXFCSA-N
MW561.05 g/mol
LogP3.35
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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide (PubChem CID 129077929) has the molecular formula C27H29ClN10O2 and a molecular weight of 561.05 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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide
PubChem CID129077929
Molecular FormulaC27H29ClN10O2
Molecular Weight561.05 g/mol
Exact Mass560.22
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-(dimethylamino)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N(C)C)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H29ClN10O2/c1-15(21-7-6-8-23(32-21)36(3)4)31-25(39)16(2)38-14-18-10-9-17(11-19(18)26(38)40)24-20(28)12-29-27(34-24)33-22-13-30-37(5)35-22/h6-13,15-16H,14H2,1-5H3,(H,31,39)(H,29,33,34,35)/t15-,16-/m1/s1
InChIKeySWHDZWNCVSTXAD-HZPDHXFCSA-N
XLogP3.35
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.05
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(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-methyltriazol-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-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide (CID 129077929) 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-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cccc(N(C)C)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-(dimethylamino)-2-pyridinyl]ethyl]propanamide?
The InChIKey is SWHDZWNCVSTXAD-HZPDHXFCSA-N. The full InChI is InChI=1S/C27H29ClN10O2/c1-15(21-7-6-8-23(32-21)36(3)4)31-25(39)16(2)38-14-18-10-9-17(11-19(18)26(38)40)24-20(28)12-29-27(34-24)33-22-13-30-37(5)35-22/h6-13,15-16H,14H2,1-5H3,(H,31,39)(H,29,33,34,35)/t15-,16-/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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]ethyl]propanamide has a molecular weight of 561.05 g/mol, XLogP of 3.35, 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-methyltriazol-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 129077929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).