(2S)-2-(4-chlorophenyl)-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

C24H32ClN5O — CID 118217140

About (2S)-2-(4-chlorophenyl)-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

(2S)-2-(4-chlorophenyl)-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 118217140) has the molecular formula C24H32ClN5O and a molecular weight of 442.01 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-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: (2S)-2-(4-chlorophenyl)-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: 118217140
• Molecular Formula: C24H32ClN5O
• Molecular Weight: 442.01 g/mol
• Exact Mass: 441.23
• IUPAC Name: (2S)-2-(4-chlorophenyl)-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@H](CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
• InChI: InChI=1S/C24H32ClN5O/c1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24/h5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3/t18-,21-/m0/s1
• InChIKey: HIHDFGCSJMMOTB-RXVVDRJESA-N
• XLogP: 4.14
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.01
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-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 (2S)-2-(4-chlorophenyl)-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 118217140) is (2S)-2-(4-chlorophenyl)-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 (2S)-2-(4-chlorophenyl)-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 (2S)-2-(4-chlorophenyl)-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@H](CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-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 HIHDFGCSJMMOTB-RXVVDRJESA-N. The full InChI is InChI=1S/C24H32ClN5O/c1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24/h5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3/t18-,21-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-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?

(2S)-2-(4-chlorophenyl)-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 442.01 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-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 118217140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).