tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C26H38N6O3S — CID 147716894

IUPACtert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCSc1ncc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H38N6O3S/c1-26(2,3)35-25(34)32-13-11-31(12-14-32)17-18-5-10-22(27-15-18)21-16-28-24(36-4)30-23(21)29-19-6-8-20(33)9-7-19/h5,10,15-16,19-20,33H,6-9,11-14,17H2,1-4H3,(H,28,29,30)
InChIKeyGVUNHUNNTZSXFC-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.03
Rot. Bonds6

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

tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 147716894) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID147716894
Molecular FormulaC26H38N6O3S
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC Nametert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCSc1ncc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H38N6O3S/c1-26(2,3)35-25(34)32-13-11-31(12-14-32)17-18-5-10-22(27-15-18)21-16-28-24(36-4)30-23(21)29-19-6-8-20(33)9-7-19/h5,10,15-16,19-20,33H,6-9,11-14,17H2,1-4H3,(H,28,29,30)
InChIKeyGVUNHUNNTZSXFC-UHFFFAOYSA-N
XLogP4.03
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 147716894) is tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is CSc1ncc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is GVUNHUNNTZSXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-26(2,3)35-25(34)32-13-11-31(12-14-32)17-18-5-10-22(27-15-18)21-16-28-24(36-4)30-23(21)29-19-6-8-20(33)9-7-19/h5,10,15-16,19-20,33H,6-9,11-14,17H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 514.70 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 147716894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).