4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C24H28F3N7O2 — CID 121261120

IUPAC4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESC[C@H]1COCCC1Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C24H28F3N7O2/c1-12-11-36-7-6-18(12)30-23-29-10-19-22(33-23)34(15-4-2-13(3-5-15)21(28)35)24(31-19)32-20-16(26)8-14(25)9-17(20)27/h8-10,12-13,15,18H,2-7,11H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15?,18?/m0/s1
InChIKeyNDPODROBLUKIJW-DFRYQQFLSA-N
MW503.53 g/mol
LogP4.04
Rot. Bonds6

About 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261120) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121261120
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESC[C@H]1COCCC1Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C24H28F3N7O2/c1-12-11-36-7-6-18(12)30-23-29-10-19-22(33-23)34(15-4-2-13(3-5-15)21(28)35)24(31-19)32-20-16(26)8-14(25)9-17(20)27/h8-10,12-13,15,18H,2-7,11H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15?,18?/m0/s1
InChIKeyNDPODROBLUKIJW-DFRYQQFLSA-N
XLogP4.04
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121261120) is 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is C[C@H]1COCCC1Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is NDPODROBLUKIJW-DFRYQQFLSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-12-11-36-7-6-18(12)30-23-29-10-19-22(33-23)34(15-4-2-13(3-5-15)21(28)35)24(31-19)32-20-16(26)8-14(25)9-17(20)27/h8-10,12-13,15,18H,2-7,11H2,1H3,(H2,28,35)(H,31,32)(H,29,30,33)/t12-,13?,15?,18?/m0/s1.
What are the key properties of 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).