tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C26H29N7O2S — CID 171353524

IUPACtert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C26H29N7O2S/c1-26(2,3)35-25(34)33-12-10-32(11-13-33)16-18-4-7-23(28-15-18)31-24-27-9-8-20(30-24)19-5-6-22-21(14-19)29-17-36-22/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,27,28,30,31)
InChIKeyVEXYVQXUVGMNFW-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 171353524) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID171353524
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Nametert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C26H29N7O2S/c1-26(2,3)35-25(34)33-12-10-32(11-13-33)16-18-4-7-23(28-15-18)31-24-27-9-8-20(30-24)19-5-6-22-21(14-19)29-17-36-22/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,27,28,30,31)
InChIKeyVEXYVQXUVGMNFW-UHFFFAOYSA-N
XLogP4.94
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 171353524) is tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is VEXYVQXUVGMNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-26(2,3)35-25(34)33-12-10-32(11-13-33)16-18-4-7-23(28-15-18)31-24-27-9-8-20(30-24)19-5-6-22-21(14-19)29-17-36-22/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,27,28,30,31).
What are the key properties of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).