tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C32H40N8O3S — CID 122639049

IUPACtert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C32H40N8O3S/c1-20-14-21(8-9-22(20)15-34-27(41)26-17-35-28(44-26)31(2,3)4)25-10-12-33-29(38-25)37-23-16-36-40(18-23)24-11-13-39(19-24)30(42)43-32(5,6)7/h8-10,12,14,16-18,24H,11,13,15,19H2,1-7H3,(H,34,41)(H,33,37,38)/t24-/m1/s1
InChIKeyBSIJABLPOIQNMS-XMMPIXPASA-N
MW616.79 g/mol
LogP6.26
Rot. Bonds7

About tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 122639049) has the molecular formula C32H40N8O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID122639049
Molecular FormulaC32H40N8O3S
Molecular Weight616.79 g/mol
Exact Mass616.29
IUPAC Nametert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C32H40N8O3S/c1-20-14-21(8-9-22(20)15-34-27(41)26-17-35-28(44-26)31(2,3)4)25-10-12-33-29(38-25)37-23-16-36-40(18-23)24-11-13-39(19-24)30(42)43-32(5,6)7/h8-10,12,14,16-18,24H,11,13,15,19H2,1-7H3,(H,34,41)(H,33,37,38)/t24-/m1/s1
InChIKeyBSIJABLPOIQNMS-XMMPIXPASA-N
XLogP6.26
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 122639049) is tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is BSIJABLPOIQNMS-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40N8O3S/c1-20-14-21(8-9-22(20)15-34-27(41)26-17-35-28(44-26)31(2,3)4)25-10-12-33-29(38-25)37-23-16-36-40(18-23)24-11-13-39(19-24)30(42)43-32(5,6)7/h8-10,12,14,16-18,24H,11,13,15,19H2,1-7H3,(H,34,41)(H,33,37,38)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 616.79 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122639049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).