4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine

C24H31ClFN5O — CID 118217120

IUPAC4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine
SMILESC=C(C(CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2C(C)OC3)CC1
InChIInChI=1S/C24H31ClFN5O/c1-15(18(12-24(3,4)27)17-5-6-19(25)20(26)11-17)30-7-9-31(10-8-30)23-22-16(2)32-13-21(22)28-14-29-23/h5-6,11,14,16,18H,1,7-10,12-13,27H2,2-4H3
InChIKeyQXEREQOZZGGHKX-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.41
Rot. Bonds6

About 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine

4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine (PubChem CID 118217120) has the molecular formula C24H31ClFN5O and a molecular weight of 460.00 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine
PubChem CID118217120
Molecular FormulaC24H31ClFN5O
Molecular Weight460.00 g/mol
Exact Mass459.22
IUPAC Name4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine
SMILESC=C(C(CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2C(C)OC3)CC1
InChIInChI=1S/C24H31ClFN5O/c1-15(18(12-24(3,4)27)17-5-6-19(25)20(26)11-17)30-7-9-31(10-8-30)23-22-16(2)32-13-21(22)28-14-29-23/h5-6,11,14,16,18H,1,7-10,12-13,27H2,2-4H3
InChIKeyQXEREQOZZGGHKX-UHFFFAOYSA-N
XLogP4.41
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine 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 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine (CID 118217120) is 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine is C=C(C(CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2C(C)OC3)CC1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine?
The InChIKey is QXEREQOZZGGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN5O/c1-15(18(12-24(3,4)27)17-5-6-19(25)20(26)11-17)30-7-9-31(10-8-30)23-22-16(2)32-13-21(22)28-14-29-23/h5-6,11,14,16,18H,1,7-10,12-13,27H2,2-4H3.
What are the key properties of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine?
4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine has a molecular weight of 460.00 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine is sourced from PubChem (CID 118217120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).