1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one

C33H37N3O2S — CID 59607264

IUPAC1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)c2ccc(-c3ccnc(Nc4cccc(CC5CCC(CCO)CC5)c4)n3)s2)c1
InChIInChI=1S/C33H37N3O2S/c1-23-4-2-5-25(20-23)12-13-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-7-3-6-27(22-28)21-26-10-8-24(9-11-26)17-19-37/h2-7,14-16,18,20,22,24,26,37H,8-13,17,19,21H2,1H3,(H,34,35,36)
InChIKeyDNGCPBJRMGIWMX-UHFFFAOYSA-N
MW539.75 g/mol
LogP7.80
Rot. Bonds11

About 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one

1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 59607264) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID59607264
Molecular FormulaC33H37N3O2S
Molecular Weight539.75 g/mol
Exact Mass539.26
IUPAC Name1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)c2ccc(-c3ccnc(Nc4cccc(CC5CCC(CCO)CC5)c4)n3)s2)c1
InChIInChI=1S/C33H37N3O2S/c1-23-4-2-5-25(20-23)12-13-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-7-3-6-27(22-28)21-26-10-8-24(9-11-26)17-19-37/h2-7,14-16,18,20,22,24,26,37H,8-13,17,19,21H2,1H3,(H,34,35,36)
InChIKeyDNGCPBJRMGIWMX-UHFFFAOYSA-N
XLogP7.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one (CID 59607264) is 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)c2ccc(-c3ccnc(Nc4cccc(CC5CCC(CCO)CC5)c4)n3)s2)c1.
What is the InChIKey of 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is DNGCPBJRMGIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2S/c1-23-4-2-5-25(20-23)12-13-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-7-3-6-27(22-28)21-26-10-8-24(9-11-26)17-19-37/h2-7,14-16,18,20,22,24,26,37H,8-13,17,19,21H2,1H3,(H,34,35,36).
What are the key properties of 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one?
1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 539.75 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 59607264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).