(2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-1-amine

C21H26ClN5O — CID 89433055

IUPAC(2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-1-amine
SMILESC=C([C@H](CN)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIInChI=1S/C21H26ClN5O/c1-14(18(11-23)16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h3-6,13,15,18H,1,7-12,23H2,2H3/t15-,18-/m0/s1
InChIKeyVMIYZULPGSWUBF-YJBOKZPZSA-N
MW399.93 g/mol
LogP3.10
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-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]but-3-en-1-amine (PubChem CID 89433055) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 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]but-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]but-3-en-1-amine
PubChem CID89433055
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name(2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-1-amine
SMILESC=C([C@H](CN)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIInChI=1S/C21H26ClN5O/c1-14(18(11-23)16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h3-6,13,15,18H,1,7-12,23H2,2H3/t15-,18-/m0/s1
InChIKeyVMIYZULPGSWUBF-YJBOKZPZSA-N
XLogP3.10
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-1-amine with MolForge

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Related Compounds

(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine
CID 118217134
(2R)-2-[(4-chlorophenyl)methyl]-1-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24889589
3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618292
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671144
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24785350
(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
CID 89309949
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52942566
(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70309557
(2S)-3-(4-aminopiperidin-1-yl)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143607114
2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458289
(2S)-2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339234
[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
CID 67457794

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]but-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]but-3-en-1-amine (CID 89433055) is (2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-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]but-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]but-3-en-1-amine is C=C([C@H](CN)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]but-3-en-1-amine?
The InChIKey is VMIYZULPGSWUBF-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-14(18(11-23)16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h3-6,13,15,18H,1,7-12,23H2,2H3/t15-,18-/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]but-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]but-3-en-1-amine has a molecular weight of 399.93 g/mol, XLogP of 3.10, 5 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]but-3-en-1-amine is sourced from PubChem (CID 89433055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).