tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C18H25N7O3S — CID 144808758

IUPACtert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(N)=O)c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)sn1
InChIInChI=1S/C18H25N7O3S/c1-10-7-13(29-24-10)22-16-20-8-12(14(19)26)15(23-16)21-11-5-6-25(9-11)17(27)28-18(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H2,19,26)(H2,20,21,22,23)/t11-/m1/s1
InChIKeyNUNAEOKFFHESRH-LLVKDONJSA-N
MW419.51 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 144808758) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID144808758
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Nametert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(N)=O)c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)sn1
InChIInChI=1S/C18H25N7O3S/c1-10-7-13(29-24-10)22-16-20-8-12(14(19)26)15(23-16)21-11-5-6-25(9-11)17(27)28-18(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H2,19,26)(H2,20,21,22,23)/t11-/m1/s1
InChIKeyNUNAEOKFFHESRH-LLVKDONJSA-N
XLogP2.51
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 176723608
2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 71577869
2-[(1-Amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 78119074
2-(((1R,2S)-2-aminocyclohexyl)amino)-4-((3-methylisothiazol-5-yl)amino)pyrimidine-5-carboxamide
CID 89592485
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
CID 90051997
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052342
(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
CID 90052504
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
CID 91666630
4-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 117672254
(E)-4-(dimethylamino)-N-methyl-N-[1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
CID 117856816
2-[Methyl-[2-(methylamino)cyclohexyl]amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 123319202
2-[(1-Amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 123459407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 144808758) is tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is Cc1cc(Nc2ncc(C(N)=O)c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)sn1.
What is the InChIKey of tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is NUNAEOKFFHESRH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-10-7-13(29-24-10)22-16-20-8-12(14(19)26)15(23-16)21-11-5-6-25(9-11)17(27)28-18(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H2,19,26)(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-carbamoyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144808758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).