(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C28H42ClN3O5 — CID 167221916

IUPAC(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](C4CCC(C5CCC(C6CCCC6)CC5)CC4)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C28H42ClN3O5/c1-35-22-14-21(29)30-27(31-22)32-23-24(33)25(34)28(15-36-26(23)37-28)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-3-5-16/h14,16-20,23-26,33-34H,2-13,15H2,1H3,(H,30,31,32)/t17?,18?,19?,20?,23-,24-,25-,26+,28-/m1/s1
InChIKeySBRPFPKLQHOXFN-SZNWPNEVSA-N
MW536.11 g/mol
LogP4.57
Rot. Bonds6

About (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167221916) has the molecular formula C28H42ClN3O5 and a molecular weight of 536.11 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167221916
Molecular FormulaC28H42ClN3O5
Molecular Weight536.11 g/mol
Exact Mass535.28
IUPAC Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](C4CCC(C5CCC(C6CCCC6)CC5)CC4)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C28H42ClN3O5/c1-35-22-14-21(29)30-27(31-22)32-23-24(33)25(34)28(15-36-26(23)37-28)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-3-5-16/h14,16-20,23-26,33-34H,2-13,15H2,1H3,(H,30,31,32)/t17?,18?,19?,20?,23-,24-,25-,26+,28-/m1/s1
InChIKeySBRPFPKLQHOXFN-SZNWPNEVSA-N
XLogP4.57
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.11
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221424
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167524371
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-[3-(cyclopentylmethyl)cyclopentyl]cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221425
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221669
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399998
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171400125

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167221916) is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](C4CCC(C5CCC(C6CCCC6)CC5)CC4)(O3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is SBRPFPKLQHOXFN-SZNWPNEVSA-N. The full InChI is InChI=1S/C28H42ClN3O5/c1-35-22-14-21(29)30-27(31-22)32-23-24(33)25(34)28(15-36-26(23)37-28)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-3-5-16/h14,16-20,23-26,33-34H,2-13,15H2,1H3,(H,30,31,32)/t17?,18?,19?,20?,23-,24-,25-,26+,28-/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 536.11 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).