(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one

C26H29N7O3S — CID 177281767

IUPAC(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one
SMILESCOCCn1cnc(CCNc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)c1
InChIInChI=1S/C26H29N7O3S/c1-32-11-8-26(35,24(32)34)19-5-3-4-18(14-19)23-30-22(16-37-23)21-7-10-28-25(31-21)27-9-6-20-15-33(17-29-20)12-13-36-2/h3-5,7,10,14-17,35H,6,8-9,11-13H2,1-2H3,(H,27,28,31)/t26-/m1/s1
InChIKeyLMHSUGFWQRDYOT-AREMUKBSSA-N
MW519.63 g/mol
LogP2.81
Rot. Bonds10

About (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one

(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one (PubChem CID 177281767) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one
PubChem CID177281767
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one
SMILESCOCCn1cnc(CCNc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)c1
InChIInChI=1S/C26H29N7O3S/c1-32-11-8-26(35,24(32)34)19-5-3-4-18(14-19)23-30-22(16-37-23)21-7-10-28-25(31-21)27-9-6-20-15-33(17-29-20)12-13-36-2/h3-5,7,10,14-17,35H,6,8-9,11-13H2,1-2H3,(H,27,28,31)/t26-/m1/s1
InChIKeyLMHSUGFWQRDYOT-AREMUKBSSA-N
XLogP2.81
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one (CID 177281767) is (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one is COCCn1cnc(CCNc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)c1.
What is the InChIKey of (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one?
The InChIKey is LMHSUGFWQRDYOT-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-32-11-8-26(35,24(32)34)19-5-3-4-18(14-19)23-30-22(16-37-23)21-7-10-28-25(31-21)27-9-6-20-15-33(17-29-20)12-13-36-2/h3-5,7,10,14-17,35H,6,8-9,11-13H2,1-2H3,(H,27,28,31)/t26-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one?
(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one has a molecular weight of 519.63 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 177281767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).