(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol

C27H32N6O2 — CID 163239235

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32N6O2/c28-25-19-4-8-33(26(19)30-15-29-25)22-12-20(23(34)24(22)35)16-2-3-17-10-18(31-21(17)11-16)13-32-9-7-27(14-32)5-1-6-27/h2-4,8,10-11,15,20,22-24,31,34-35H,1,5-7,9,12-14H2,(H2,28,29,30)/t20-,22-,23-,24+/m1/s1
InChIKeyFOQRTFBODRTNCT-BUZMGHMJSA-N
MW472.59 g/mol
LogP3.32
Rot. Bonds4

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol (PubChem CID 163239235) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol
PubChem CID163239235
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32N6O2/c28-25-19-4-8-33(26(19)30-15-29-25)22-12-20(23(34)24(22)35)16-2-3-17-10-18(31-21(17)11-16)13-32-9-7-27(14-32)5-1-6-27/h2-4,8,10-11,15,20,22-24,31,34-35H,1,5-7,9,12-14H2,(H2,28,29,30)/t20-,22-,23-,24+/m1/s1
InChIKeyFOQRTFBODRTNCT-BUZMGHMJSA-N
XLogP3.32
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol (CID 163239235) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol?
The InChIKey is FOQRTFBODRTNCT-BUZMGHMJSA-N. The full InChI is InChI=1S/C27H32N6O2/c28-25-19-4-8-33(26(19)30-15-29-25)22-12-20(23(34)24(22)35)16-2-3-17-10-18(31-21(17)11-16)13-32-9-7-27(14-32)5-1-6-27/h2-4,8,10-11,15,20,22-24,31,34-35H,1,5-7,9,12-14H2,(H2,28,29,30)/t20-,22-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol has a molecular weight of 472.59 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-azaspiro[3.4]octan-6-ylmethyl)-1H-indol-6-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 163239235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).