(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C19H28N6O2 — CID 167461774

IUPAC(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCC23CCNC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28N6O2/c1-20-17-13-2-6-25(18(13)23-11-22-17)14-8-12(15(26)16(14)27)9-24-7-4-19(24)3-5-21-10-19/h2,6,11-12,14-16,21,26-27H,3-5,7-10H2,1H3,(H,20,22,23)/t12-,14-,15-,16+,19?/m1/s1
InChIKeyFJSVHUZOQBZDTC-JIPRACADSA-N
MW372.47 g/mol
LogP0.19
Rot. Bonds4

About (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 167461774) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID167461774
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCC23CCNC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28N6O2/c1-20-17-13-2-6-25(18(13)23-11-22-17)14-8-12(15(26)16(14)27)9-24-7-4-19(24)3-5-21-10-19/h2,6,11-12,14-16,21,26-27H,3-5,7-10H2,1H3,(H,20,22,23)/t12-,14-,15-,16+,19?/m1/s1
InChIKeyFJSVHUZOQBZDTC-JIPRACADSA-N
XLogP0.19
TPSA98.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 167461774) is (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCC23CCNC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is FJSVHUZOQBZDTC-JIPRACADSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-20-17-13-2-6-25(18(13)23-11-22-17)14-8-12(15(26)16(14)27)9-24-7-4-19(24)3-5-21-10-19/h2,6,11-12,14-16,21,26-27H,3-5,7-10H2,1H3,(H,20,22,23)/t12-,14-,15-,16+,19?/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 372.47 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).