ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate

C24H34ClN5O2 — CID 142959734

IUPACethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate
SMILESC=C(CNc1nc(Cc2ccc(N)cc2)nc(Cl)c1CC(=O)OC)NC1CCCC1.CC
InChIInChI=1S/C22H28ClN5O2.C2H6/c1-14(26-17-5-3-4-6-17)13-25-22-18(12-20(29)30-2)21(23)27-19(28-22)11-15-7-9-16(24)10-8-15;1-2/h7-10,17,26H,1,3-6,11-13,24H2,2H3,(H,25,27,28);1-2H3
InChIKeyIUAVSUXXOFYITI-UHFFFAOYSA-N
MW460.02 g/mol
LogP4.50
Rot. Bonds9

About ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate

ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate (PubChem CID 142959734) has the molecular formula C24H34ClN5O2 and a molecular weight of 460.02 g/mol. Its IUPAC name is ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate
PubChem CID142959734
Molecular FormulaC24H34ClN5O2
Molecular Weight460.02 g/mol
Exact Mass459.24
IUPAC Nameethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate
SMILESC=C(CNc1nc(Cc2ccc(N)cc2)nc(Cl)c1CC(=O)OC)NC1CCCC1.CC
InChIInChI=1S/C22H28ClN5O2.C2H6/c1-14(26-17-5-3-4-6-17)13-25-22-18(12-20(29)30-2)21(23)27-19(28-22)11-15-7-9-16(24)10-8-15;1-2/h7-10,17,26H,1,3-6,11-13,24H2,2H3,(H,25,27,28);1-2H3
InChIKeyIUAVSUXXOFYITI-UHFFFAOYSA-N
XLogP4.50
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate 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 ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate?
The IUPAC name of ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate (CID 142959734) is ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate?
The canonical SMILES for ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate is C=C(CNc1nc(Cc2ccc(N)cc2)nc(Cl)c1CC(=O)OC)NC1CCCC1.CC.
What is the InChIKey of ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate?
The InChIKey is IUAVSUXXOFYITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.C2H6/c1-14(26-17-5-3-4-6-17)13-25-22-18(12-20(29)30-2)21(23)27-19(28-22)11-15-7-9-16(24)10-8-15;1-2/h7-10,17,26H,1,3-6,11-13,24H2,2H3,(H,25,27,28);1-2H3.
What are the key properties of ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate?
ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate has a molecular weight of 460.02 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate is sourced from PubChem (CID 142959734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).