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

C24H31ClFN5O — CID 118217122

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

(4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine (PubChem CID 118217122) has the molecular formula C24H31ClFN5O and a molecular weight of 460.00 g/mol. Its IUPAC name is (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine.

Molecular Properties

• Compound Name: (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine
• PubChem CID: 118217122
• Molecular Formula: C24H31ClFN5O
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.22
• IUPAC Name: (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine
• SMILES: C=C([C@H](CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1
• InChI: 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/t16-,18+/m1/s1
• InChIKey: QXEREQOZZGGHKX-AEFFLSMTSA-N
• XLogP: 4.41
• TPSA: 67.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine (CID 118217122) is (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-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 (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine?

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

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

The InChIKey is QXEREQOZZGGHKX-AEFFLSMTSA-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/t16-,18+/m1/s1.

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

(4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-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 (4R)-4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-amine is sourced from PubChem (CID 118217122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).