N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide

C28H34N4O5 — CID 176985479

IUPACN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide
SMILESCOc1cc(OC2CCC(NC(=O)c3cnc(OC4CC5(CCC(O)CC5)C4)nc3)CC2)ccc1C#N
InChIInChI=1S/C28H34N4O5/c1-35-25-12-23(5-2-18(25)15-29)36-22-6-3-20(4-7-22)32-26(34)19-16-30-27(31-17-19)37-24-13-28(14-24)10-8-21(33)9-11-28/h2,5,12,16-17,20-22,24,33H,3-4,6-11,13-14H2,1H3,(H,32,34)
InChIKeyVBNSXCHSABGOLE-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.94
Rot. Bonds7

About N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide (PubChem CID 176985479) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide
PubChem CID176985479
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC NameN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide
SMILESCOc1cc(OC2CCC(NC(=O)c3cnc(OC4CC5(CCC(O)CC5)C4)nc3)CC2)ccc1C#N
InChIInChI=1S/C28H34N4O5/c1-35-25-12-23(5-2-18(25)15-29)36-22-6-3-20(4-7-22)32-26(34)19-16-30-27(31-17-19)37-24-13-28(14-24)10-8-21(33)9-11-28/h2,5,12,16-17,20-22,24,33H,3-4,6-11,13-14H2,1H3,(H,32,34)
InChIKeyVBNSXCHSABGOLE-UHFFFAOYSA-N
XLogP3.94
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide (CID 176985479) is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide is COc1cc(OC2CCC(NC(=O)c3cnc(OC4CC5(CCC(O)CC5)C4)nc3)CC2)ccc1C#N.
What is the InChIKey of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide?
The InChIKey is VBNSXCHSABGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-35-25-12-23(5-2-18(25)15-29)36-22-6-3-20(4-7-22)32-26(34)19-16-30-27(31-17-19)37-24-13-28(14-24)10-8-21(33)9-11-28/h2,5,12,16-17,20-22,24,33H,3-4,6-11,13-14H2,1H3,(H,32,34).
What are the key properties of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide?
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide is sourced from PubChem (CID 176985479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).