4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H25Cl3FN7O2 — CID 121252787

IUPAC4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@H]4CCOC[C@H]4F)nc32)CC1
InChIInChI=1S/C23H25Cl3FN7O2/c24-12-7-14(25)19(15(26)8-12)32-23-31-18-9-29-22(30-17-5-6-36-10-16(17)27)33-21(18)34(23)13-3-1-11(2-4-13)20(28)35/h7-9,11,13,16-17H,1-6,10H2,(H2,28,35)(H,31,32)(H,29,30,33)/t11?,13?,16-,17+/m1/s1
InChIKeySZROKWFOJBSFLL-BTJFUYOGSA-N
MW556.86 g/mol
LogP5.29
Rot. Bonds6

About 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121252787) has the molecular formula C23H25Cl3FN7O2 and a molecular weight of 556.86 g/mol. Its IUPAC name is 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121252787
Molecular FormulaC23H25Cl3FN7O2
Molecular Weight556.86 g/mol
Exact Mass555.11
IUPAC Name4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@H]4CCOC[C@H]4F)nc32)CC1
InChIInChI=1S/C23H25Cl3FN7O2/c24-12-7-14(25)19(15(26)8-12)32-23-31-18-9-29-22(30-17-5-6-36-10-16(17)27)33-21(18)34(23)13-3-1-11(2-4-13)20(28)35/h7-9,11,13,16-17H,1-6,10H2,(H2,28,35)(H,31,32)(H,29,30,33)/t11?,13?,16-,17+/m1/s1
InChIKeySZROKWFOJBSFLL-BTJFUYOGSA-N
XLogP5.29
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121252787) is 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@H]4CCOC[C@H]4F)nc32)CC1.
What is the InChIKey of 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is SZROKWFOJBSFLL-BTJFUYOGSA-N. The full InChI is InChI=1S/C23H25Cl3FN7O2/c24-12-7-14(25)19(15(26)8-12)32-23-31-18-9-29-22(30-17-5-6-36-10-16(17)27)33-21(18)34(23)13-3-1-11(2-4-13)20(28)35/h7-9,11,13,16-17H,1-6,10H2,(H2,28,35)(H,31,32)(H,29,30,33)/t11?,13?,16-,17+/m1/s1.
What are the key properties of 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 556.86 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121252787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).