9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde

C22H31ClN8O — CID 156707213

IUPAC9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
SMILESC=O.CCc1c(Cl)ccc(N2CCC(N)C2)c1Cn1cnc2c(N)ncnc21.NC1CC1
InChIInChI=1S/C18H22ClN7.C3H7N.CH2O/c1-2-12-13(8-26-10-24-16-17(21)22-9-23-18(16)26)15(4-3-14(12)19)25-6-5-11(20)7-25;4-3-1-2-3;1-2/h3-4,9-11H,2,5-8,20H2,1H3,(H2,21,22,23);3H,1-2,4H2;1H2
InChIKeyOBOAYUXPSROEMF-UHFFFAOYSA-N
MW459.00 g/mol
LogP2.13
Rot. Bonds4

About 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde

9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde (PubChem CID 156707213) has the molecular formula C22H31ClN8O and a molecular weight of 459.00 g/mol. Its IUPAC name is 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde.

Molecular Properties

Compound Name9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
PubChem CID156707213
Molecular FormulaC22H31ClN8O
Molecular Weight459.00 g/mol
Exact Mass458.23
IUPAC Name9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
SMILESC=O.CCc1c(Cl)ccc(N2CCC(N)C2)c1Cn1cnc2c(N)ncnc21.NC1CC1
InChIInChI=1S/C18H22ClN7.C3H7N.CH2O/c1-2-12-13(8-26-10-24-16-17(21)22-9-23-18(16)26)15(4-3-14(12)19)25-6-5-11(20)7-25;4-3-1-2-3;1-2/h3-4,9-11H,2,5-8,20H2,1H3,(H2,21,22,23);3H,1-2,4H2;1H2
InChIKeyOBOAYUXPSROEMF-UHFFFAOYSA-N
XLogP2.13
TPSA141.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
CID 156707224
9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
CID 156707193
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236942
9-[[3-(3-aminopiperidin-1-yl)-4-pyridinyl]methyl]purin-6-amine
CID 175788389
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 169083456
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674820
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
CID 164575180
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941

Frequently Asked Questions

What is the IUPAC name of 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde?
The IUPAC name of 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde (CID 156707213) is 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde.
What is the SMILES notation for 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde?
The canonical SMILES for 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde is C=O.CCc1c(Cl)ccc(N2CCC(N)C2)c1Cn1cnc2c(N)ncnc21.NC1CC1.
What is the InChIKey of 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde?
The InChIKey is OBOAYUXPSROEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7.C3H7N.CH2O/c1-2-12-13(8-26-10-24-16-17(21)22-9-23-18(16)26)15(4-3-14(12)19)25-6-5-11(20)7-25;4-3-1-2-3;1-2/h3-4,9-11H,2,5-8,20H2,1H3,(H2,21,22,23);3H,1-2,4H2;1H2.
What are the key properties of 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde?
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde has a molecular weight of 459.00 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde is sourced from PubChem (CID 156707213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).