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

C24H31ClFN5O — CID 118217133

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

2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine (PubChem CID 118217133) has the molecular formula C24H31ClFN5O and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
• PubChem CID: 118217133
• Molecular Formula: C24H31ClFN5O
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
• SMILES: C=C(C(CNC(C)C)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
• InChI: InChI=1S/C24H31ClFN5O/c1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24/h5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3/t17-,19?/m0/s1
• InChIKey: JGADSXPRWKCRII-KKFHFHRHSA-N
• XLogP: 4.28
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?

The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine (CID 118217133) is 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine.

What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?

The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine is C=C(C(CNC(C)C)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.

What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?

The InChIKey is JGADSXPRWKCRII-KKFHFHRHSA-N. The full InChI is InChI=1S/C24H31ClFN5O/c1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24/h5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3/t17-,19?/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?

2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 460.00 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 118217133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).