(2R)-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 118217139

IUPAC(2R)-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
SMILESC=C([C@@H](CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIInChI=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
InChIKeyHIHDFGCSJMMOTB-GHTZIAJQSA-N
MW442.01 g/mol
LogP4.14
Rot. Bonds7

About (2R)-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

(2R)-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 118217139) has the molecular formula C24H32ClN5O and a molecular weight of 442.01 g/mol. Its IUPAC name is (2R)-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(2R)-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 CID118217139
Molecular FormulaC24H32ClN5O
Molecular Weight442.01 g/mol
Exact Mass441.23
IUPAC Name(2R)-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
SMILESC=C([C@@H](CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIInChI=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
InChIKeyHIHDFGCSJMMOTB-GHTZIAJQSA-N
XLogP4.14
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-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 118217139) is (2R)-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 (2R)-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 (2R)-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 (2R)-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-GHTZIAJQSA-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 (2R)-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?
(2R)-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 (2R)-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 118217139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).