phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate

C27H25ClN6O3S — CID 126961597

IUPACphenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(C2CCN(C(=O)Oc3ccccc3)C2)n1
InChIInChI=1S/C27H25ClN6O3S/c1-16-7-6-10-20(28)24(16)33-25(35)22-14-29-26(38-22)32-23-13-21(30-17(2)31-23)18-11-12-34(15-18)27(36)37-19-8-4-3-5-9-19/h3-10,13-14,18H,11-12,15H2,1-2H3,(H,33,35)(H,29,30,31,32)
InChIKeyBPQBMWJXOIQOCG-UHFFFAOYSA-N
MW549.06 g/mol
LogP6.19
Rot. Bonds6

About phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate

phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 126961597) has the molecular formula C27H25ClN6O3S and a molecular weight of 549.06 g/mol. Its IUPAC name is phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID126961597
Molecular FormulaC27H25ClN6O3S
Molecular Weight549.06 g/mol
Exact Mass548.14
IUPAC Namephenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(C2CCN(C(=O)Oc3ccccc3)C2)n1
InChIInChI=1S/C27H25ClN6O3S/c1-16-7-6-10-20(28)24(16)33-25(35)22-14-29-26(38-22)32-23-13-21(30-17(2)31-23)18-11-12-34(15-18)27(36)37-19-8-4-3-5-9-19/h3-10,13-14,18H,11-12,15H2,1-2H3,(H,33,35)(H,29,30,31,32)
InChIKeyBPQBMWJXOIQOCG-UHFFFAOYSA-N
XLogP6.19
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.06
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 126961597) is phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(C2CCN(C(=O)Oc3ccccc3)C2)n1.
What is the InChIKey of phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is BPQBMWJXOIQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3S/c1-16-7-6-10-20(28)24(16)33-25(35)22-14-29-26(38-22)32-23-13-21(30-17(2)31-23)18-11-12-34(15-18)27(36)37-19-8-4-3-5-9-19/h3-10,13-14,18H,11-12,15H2,1-2H3,(H,33,35)(H,29,30,31,32).
What are the key properties of phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?
phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 549.06 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126961597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).