tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C20H27N7O2S — CID 146645775

IUPACtert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(Nc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc3sccc23)n[nH]1
InChIInChI=1S/C20H27N7O2S/c1-12-11-15(26-25-12)22-16-14-7-10-30-17(14)24-18(23-16)21-13-5-8-27(9-6-13)19(28)29-20(2,3)4/h7,10-11,13H,5-6,8-9H2,1-4H3,(H3,21,22,23,24,25,26)
InChIKeyLHBYBMPTFMKVDD-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146645775) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID146645775
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Nametert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(Nc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc3sccc23)n[nH]1
InChIInChI=1S/C20H27N7O2S/c1-12-11-15(26-25-12)22-16-14-7-10-30-17(14)24-18(23-16)21-13-5-8-27(9-6-13)19(28)29-20(2,3)4/h7,10-11,13H,5-6,8-9H2,1-4H3,(H3,21,22,23,24,25,26)
InChIKeyLHBYBMPTFMKVDD-UHFFFAOYSA-N
XLogP4.28
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146645775) is tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1cc(Nc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc3sccc23)n[nH]1.
What is the InChIKey of tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LHBYBMPTFMKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-12-11-15(26-25-12)22-16-14-7-10-30-17(14)24-18(23-16)21-13-5-8-27(9-6-13)19(28)29-20(2,3)4/h7,10-11,13H,5-6,8-9H2,1-4H3,(H3,21,22,23,24,25,26).
What are the key properties of tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 429.55 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146645775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).