acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane

C29H40ClN7O3 — CID 144678335

IUPACacetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane
SMILESC#C.C1CCCCC1.CCNc1c(NN2CCOCC23CCC3)nc(/C(N)=N/C(=O)O)nc1-c1cccc(Cl)c1
InChIInChI=1S/C21H26ClN7O3.C6H12.C2H2/c1-2-24-16-15(13-5-3-6-14(22)11-13)25-19(17(23)26-20(30)31)27-18(16)28-29-9-10-32-12-21(29)7-4-8-21;1-2-4-6-5-3-1;1-2/h3,5-6,11,24H,2,4,7-10,12H2,1H3,(H2,23,26)(H,30,31)(H,25,27,28);1-6H2;1-2H
InChIKeyLDGSBDBWNHZZCX-UHFFFAOYSA-N
MW570.14 g/mol
LogP5.78
Rot. Bonds6

About acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane

acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane (PubChem CID 144678335) has the molecular formula C29H40ClN7O3 and a molecular weight of 570.14 g/mol. Its IUPAC name is acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane.

Molecular Properties

Compound Nameacetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane
PubChem CID144678335
Molecular FormulaC29H40ClN7O3
Molecular Weight570.14 g/mol
Exact Mass569.29
IUPAC Nameacetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane
SMILESC#C.C1CCCCC1.CCNc1c(NN2CCOCC23CCC3)nc(/C(N)=N/C(=O)O)nc1-c1cccc(Cl)c1
InChIInChI=1S/C21H26ClN7O3.C6H12.C2H2/c1-2-24-16-15(13-5-3-6-14(22)11-13)25-19(17(23)26-20(30)31)27-18(16)28-29-9-10-32-12-21(29)7-4-8-21;1-2-4-6-5-3-1;1-2/h3,5-6,11,24H,2,4,7-10,12H2,1H3,(H2,23,26)(H,30,31)(H,25,27,28);1-6H2;1-2H
InChIKeyLDGSBDBWNHZZCX-UHFFFAOYSA-N
XLogP5.78
TPSA137.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane 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 acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane?
The IUPAC name of acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane (CID 144678335) is acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane.
What is the SMILES notation for acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane?
The canonical SMILES for acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane is C#C.C1CCCCC1.CCNc1c(NN2CCOCC23CCC3)nc(/C(N)=N/C(=O)O)nc1-c1cccc(Cl)c1.
What is the InChIKey of acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane?
The InChIKey is LDGSBDBWNHZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O3.C6H12.C2H2/c1-2-24-16-15(13-5-3-6-14(22)11-13)25-19(17(23)26-20(30)31)27-18(16)28-29-9-10-32-12-21(29)7-4-8-21;1-2-4-6-5-3-1;1-2/h3,5-6,11,24H,2,4,7-10,12H2,1H3,(H2,23,26)(H,30,31)(H,25,27,28);1-6H2;1-2H.
What are the key properties of acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane?
acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane has a molecular weight of 570.14 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-[amino-[4-(3-chlorophenyl)-5-(ethylamino)-6-(8-oxa-5-azaspiro[3.5]nonan-5-ylamino)pyrimidin-2-yl]methylidene]carbamic acid;cyclohexane is sourced from PubChem (CID 144678335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).