9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine

C61H62F12N20O4 — CID 173227812

IUPAC9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine
SMILESCCCn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21.COc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1OC.FC(F)(F)c1nc(NC2CC2)c2ncn(C3CCCC3)c2n1.FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C18H18F3N5O2.C17H14F3N5O2.C14H16F3N5.C12H14F3N5/c1-27-12-6-3-10(7-13(12)28-2)8-26-9-22-14-15(23-11-4-5-11)24-17(18(19,20)21)25-16(14)26;18-17(19,20)16-23-14(22-10-2-3-10)13-15(24-16)25(7-21-13)6-9-1-4-11-12(5-9)27-8-26-11;15-14(16,17)13-20-11(19-8-5-6-8)10-12(21-13)22(7-18-10)9-3-1-2-4-9;1-2-5-20-6-16-8-9(17-7-3-4-7)18-11(12(13,14)15)19-10(8)20/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,23,24,25);1,4-5,7,10H,2-3,6,8H2,(H,22,23,24);7-9H,1-6H2,(H,19,20,21);6-7H,2-5H2,1H3,(H,17,18,19)
InChIKeyOBWTUTVVEJXWKM-UHFFFAOYSA-N
MW1367.28 g/mol
LogP13.05
Rot. Bonds17

About 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine

9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 173227812) has the molecular formula C61H62F12N20O4 and a molecular weight of 1367.28 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine
PubChem CID173227812
Molecular FormulaC61H62F12N20O4
Molecular Weight1367.28 g/mol
Exact Mass1366.51
IUPAC Name9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine
SMILESCCCn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21.COc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1OC.FC(F)(F)c1nc(NC2CC2)c2ncn(C3CCCC3)c2n1.FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C18H18F3N5O2.C17H14F3N5O2.C14H16F3N5.C12H14F3N5/c1-27-12-6-3-10(7-13(12)28-2)8-26-9-22-14-15(23-11-4-5-11)24-17(18(19,20)21)25-16(14)26;18-17(19,20)16-23-14(22-10-2-3-10)13-15(24-16)25(7-21-13)6-9-1-4-11-12(5-9)27-8-26-11;15-14(16,17)13-20-11(19-8-5-6-8)10-12(21-13)22(7-18-10)9-3-1-2-4-9;1-2-5-20-6-16-8-9(17-7-3-4-7)18-11(12(13,14)15)19-10(8)20/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,23,24,25);1,4-5,7,10H,2-3,6,8H2,(H,22,23,24);7-9H,1-6H2,(H,19,20,21);6-7H,2-5H2,1H3,(H,17,18,19)
InChIKeyOBWTUTVVEJXWKM-UHFFFAOYSA-N
XLogP13.05
TPSA259.44 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.28
LogP ≤ 513.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine (CID 173227812) is 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine is CCCn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21.COc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1OC.FC(F)(F)c1nc(NC2CC2)c2ncn(C3CCCC3)c2n1.FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3ccc4c(c3)OCO4)c2n1.
What is the InChIKey of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is OBWTUTVVEJXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2.C17H14F3N5O2.C14H16F3N5.C12H14F3N5/c1-27-12-6-3-10(7-13(12)28-2)8-26-9-22-14-15(23-11-4-5-11)24-17(18(19,20)21)25-16(14)26;18-17(19,20)16-23-14(22-10-2-3-10)13-15(24-16)25(7-21-13)6-9-1-4-11-12(5-9)27-8-26-11;15-14(16,17)13-20-11(19-8-5-6-8)10-12(21-13)22(7-18-10)9-3-1-2-4-9;1-2-5-20-6-16-8-9(17-7-3-4-7)18-11(12(13,14)15)19-10(8)20/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,23,24,25);1,4-5,7,10H,2-3,6,8H2,(H,22,23,24);7-9H,1-6H2,(H,19,20,21);6-7H,2-5H2,1H3,(H,17,18,19).
What are the key properties of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine?
9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1367.28 g/mol, XLogP of 13.05, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 173227812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).