ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H38N6O3S — CID 87353382

IUPACethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(C2CCCCC2)CCCC3)nc1C
InChIInChI=1S/C26H38N6O3S/c1-3-35-24(34)21-17(2)27-26(36-21)30-25-28-22(31-15-12-19(33)13-16-31)20-11-7-8-14-32(23(20)29-25)18-9-5-4-6-10-18/h18-19,33H,3-16H2,1-2H3,(H,27,28,29,30)
InChIKeyQHFAYTQRKHTRBJ-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353382) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87353382
Molecular FormulaC26H38N6O3S
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC Nameethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(C2CCCCC2)CCCC3)nc1C
InChIInChI=1S/C26H38N6O3S/c1-3-35-24(34)21-17(2)27-26(36-21)30-25-28-22(31-15-12-19(33)13-16-31)20-11-7-8-14-32(23(20)29-25)18-9-5-4-6-10-18/h18-19,33H,3-16H2,1-2H3,(H,27,28,29,30)
InChIKeyQHFAYTQRKHTRBJ-UHFFFAOYSA-N
XLogP4.60
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353382) is ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(C2CCCCC2)CCCC3)nc1C.
What is the InChIKey of ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QHFAYTQRKHTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-3-35-24(34)21-17(2)27-26(36-21)30-25-28-22(31-15-12-19(33)13-16-31)20-11-7-8-14-32(23(20)29-25)18-9-5-4-6-10-18/h18-19,33H,3-16H2,1-2H3,(H,27,28,29,30).
What are the key properties of ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 514.70 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).