1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one

C57H68N14O2S2 — CID 158001555

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C)C4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCNC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C29H35N7OS.C28H33N7OS/c1-19-14-21(7-6-20(19)8-9-25(37)26-16-31-27(38-26)29(2,3)4)24-10-12-30-28(34-24)33-22-15-32-36(17-22)23-11-13-35(5)18-23;1-18-13-20(6-5-19(18)7-8-24(36)25-16-31-26(37-25)28(2,3)4)23-10-12-30-27(34-23)33-21-14-32-35(17-21)22-9-11-29-15-22/h6-7,10,12,14-17,23H,8-9,11,13,18H2,1-5H3,(H,30,33,34);5-6,10,12-14,16-17,22,29H,7-9,11,15H2,1-4H3,(H,30,33,34)/t23-;22-/m11/s1
InChIKeyFDUJCFATBNTDTI-CMXTYHTGSA-N
MW1045.40 g/mol
LogP11.33
Rot. Bonds16

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 158001555) has the molecular formula C57H68N14O2S2 and a molecular weight of 1045.40 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
PubChem CID158001555
Molecular FormulaC57H68N14O2S2
Molecular Weight1045.40 g/mol
Exact Mass1044.51
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C)C4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCNC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C29H35N7OS.C28H33N7OS/c1-19-14-21(7-6-20(19)8-9-25(37)26-16-31-27(38-26)29(2,3)4)24-10-12-30-28(34-24)33-22-15-32-36(17-22)23-11-13-35(5)18-23;1-18-13-20(6-5-19(18)7-8-24(36)25-16-31-26(37-25)28(2,3)4)23-10-12-30-27(34-23)33-21-14-32-35(17-21)22-9-11-29-15-22/h6-7,10,12,14-17,23H,8-9,11,13,18H2,1-5H3,(H,30,33,34);5-6,10,12-14,16-17,22,29H,7-9,11,15H2,1-4H3,(H,30,33,34)/t23-;22-/m11/s1
InChIKeyFDUJCFATBNTDTI-CMXTYHTGSA-N
XLogP11.33
TPSA186.45 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.40
LogP ≤ 511.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one (CID 158001555) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C)C4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCNC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?
The InChIKey is FDUJCFATBNTDTI-CMXTYHTGSA-N. The full InChI is InChI=1S/C29H35N7OS.C28H33N7OS/c1-19-14-21(7-6-20(19)8-9-25(37)26-16-31-27(38-26)29(2,3)4)24-10-12-30-28(34-24)33-22-15-32-36(17-22)23-11-13-35(5)18-23;1-18-13-20(6-5-19(18)7-8-24(36)25-16-31-26(37-25)28(2,3)4)23-10-12-30-27(34-23)33-21-14-32-35(17-21)22-9-11-29-15-22/h6-7,10,12,14-17,23H,8-9,11,13,18H2,1-5H3,(H,30,33,34);5-6,10,12-14,16-17,22,29H,7-9,11,15H2,1-4H3,(H,30,33,34)/t23-;22-/m11/s1.
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 1045.40 g/mol, XLogP of 11.33, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 158001555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).