(1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol

C29H30ClN7O4 — CID 86622810

IUPAC(1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCOc1ccc(C(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3cc(C)cn3)[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30ClN7O4/c1-16-13-32-37(14-16)22-12-21(25(38)26(22)39)36-15-31-24-27(34-29(30)35-28(24)36)33-23(17-4-8-19(40-2)9-5-17)18-6-10-20(41-3)11-7-18/h4-11,13-15,21-23,25-26,38-39H,12H2,1-3H3,(H,33,34,35)/t21-,22+,25+,26-/m1/s1
InChIKeyNGCIMMQHKZFYSN-FIKUDORNSA-N
MW576.06 g/mol
LogP4.11
Rot. Bonds8

About (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 86622810) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
PubChem CID86622810
Molecular FormulaC29H30ClN7O4
Molecular Weight576.06 g/mol
Exact Mass575.20
IUPAC Name(1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCOc1ccc(C(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3cc(C)cn3)[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30ClN7O4/c1-16-13-32-37(14-16)22-12-21(25(38)26(22)39)36-15-31-24-27(34-29(30)35-28(24)36)33-23(17-4-8-19(40-2)9-5-17)18-6-10-20(41-3)11-7-18/h4-11,13-15,21-23,25-26,38-39H,12H2,1-3H3,(H,33,34,35)/t21-,22+,25+,26-/m1/s1
InChIKeyNGCIMMQHKZFYSN-FIKUDORNSA-N
XLogP4.11
TPSA132.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol (CID 86622810) is (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol is COc1ccc(C(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3cc(C)cn3)[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is NGCIMMQHKZFYSN-FIKUDORNSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c1-16-13-32-37(14-16)22-12-21(25(38)26(22)39)36-15-31-24-27(34-29(30)35-28(24)36)33-23(17-4-8-19(40-2)9-5-17)18-6-10-20(41-3)11-7-18/h4-11,13-15,21-23,25-26,38-39H,12H2,1-3H3,(H,33,34,35)/t21-,22+,25+,26-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 576.06 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-[bis(4-methoxyphenyl)methylamino]-2-chloropurin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 86622810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).