(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C21H32N6O2 — CID 167461711

IUPAC(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H32N6O2/c1-22-19-15-3-10-27(20(15)25-13-24-19)16-11-14(17(28)18(16)29)12-26-9-2-4-21(26)5-7-23-8-6-21/h3,10,13-14,16-18,23,28-29H,2,4-9,11-12H2,1H3,(H,22,24,25)/t14-,16-,17-,18+/m1/s1
InChIKeyFCNPNMMSXXRSRI-DDBAPUKQSA-N
MW400.53 g/mol
LogP0.97
Rot. Bonds4

About (1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 167461711) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-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-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID167461711
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H32N6O2/c1-22-19-15-3-10-27(20(15)25-13-24-19)16-11-14(17(28)18(16)29)12-26-9-2-4-21(26)5-7-23-8-6-21/h3,10,13-14,16-18,23,28-29H,2,4-9,11-12H2,1H3,(H,22,24,25)/t14-,16-,17-,18+/m1/s1
InChIKeyFCNPNMMSXXRSRI-DDBAPUKQSA-N
XLogP0.97
TPSA98.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-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-(1,8-diazaspiro[4.5]decan-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-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 167461711) is (1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-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-(1,8-diazaspiro[4.5]decan-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-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is FCNPNMMSXXRSRI-DDBAPUKQSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-22-19-15-3-10-27(20(15)25-13-24-19)16-11-14(17(28)18(16)29)12-26-9-2-4-21(26)5-7-23-8-6-21/h3,10,13-14,16-18,23,28-29H,2,4-9,11-12H2,1H3,(H,22,24,25)/t14-,16-,17-,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 400.53 g/mol, XLogP of 0.97, 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-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).