acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol

C17H29ClN4O3S — CID 144529026

IUPACacetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol
SMILESC#C.CC(C)(O)O.CCCSc1nc(Cl)c(N)c(NC2CCC(O)C2)n1
InChIInChI=1S/C12H19ClN4OS.C3H8O2.C2H2/c1-2-5-19-12-16-10(13)9(14)11(17-12)15-7-3-4-8(18)6-7;1-3(2,4)5;1-2/h7-8,18H,2-6,14H2,1H3,(H,15,16,17);4-5H,1-2H3;1-2H
InChIKeyJGOPFRRHGCVWPI-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.50
Rot. Bonds5

About acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol

acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol (PubChem CID 144529026) has the molecular formula C17H29ClN4O3S and a molecular weight of 404.96 g/mol. Its IUPAC name is acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol.

Molecular Properties

Compound Nameacetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol
PubChem CID144529026
Molecular FormulaC17H29ClN4O3S
Molecular Weight404.96 g/mol
Exact Mass404.16
IUPAC Nameacetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol
SMILESC#C.CC(C)(O)O.CCCSc1nc(Cl)c(N)c(NC2CCC(O)C2)n1
InChIInChI=1S/C12H19ClN4OS.C3H8O2.C2H2/c1-2-5-19-12-16-10(13)9(14)11(17-12)15-7-3-4-8(18)6-7;1-3(2,4)5;1-2/h7-8,18H,2-6,14H2,1H3,(H,15,16,17);4-5H,1-2H3;1-2H
InChIKeyJGOPFRRHGCVWPI-UHFFFAOYSA-N
XLogP2.50
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol with MolForge

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Related Compounds

6-chloro-4-N-(3-propylcyclopentyl)-2-propylsulfanylpyrimidine-4,5-diamine
CID 166876327
2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
CID 144529089
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
(1R,2R,3S,5R)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258403
4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89036173
4-N-[[4-(aminomethyl)phenyl]methyl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 130234648
cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol
CID 144529055
6-chloro-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
CID 122671787
2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
CID 86714684
2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 22268915
trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 87885127
4-[2-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)oxyethoxy]-6-chloro-2-propylsulfanylpyrimidin-5-amine
CID 163203070

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol?
The IUPAC name of acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol (CID 144529026) is acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol.
What is the SMILES notation for acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol?
The canonical SMILES for acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol is C#C.CC(C)(O)O.CCCSc1nc(Cl)c(N)c(NC2CCC(O)C2)n1.
What is the InChIKey of acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol?
The InChIKey is JGOPFRRHGCVWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4OS.C3H8O2.C2H2/c1-2-5-19-12-16-10(13)9(14)11(17-12)15-7-3-4-8(18)6-7;1-3(2,4)5;1-2/h7-8,18H,2-6,14H2,1H3,(H,15,16,17);4-5H,1-2H3;1-2H.
What are the key properties of acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol?
acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol has a molecular weight of 404.96 g/mol, XLogP of 2.50, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol is sourced from PubChem (CID 144529026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).