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

C21H32N6O2 — CID 155769060

IUPAC(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol
SMILESCN1CCC2(CCCN2CC2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIInChI=1S/C21H32N6O2/c1-25-9-5-21(6-10-25)4-2-7-26(21)12-14-11-16(18(29)17(14)28)27-8-3-15-19(22)23-13-24-20(15)27/h3,8,13-14,16-18,28-29H,2,4-7,9-12H2,1H3,(H2,22,23,24)/t14?,16-,17-,18+/m1/s1
InChIKeyXDNIHPJBXZIDLC-QDZFIJTISA-N
MW400.53 g/mol
LogP0.86
Rot. Bonds3

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

(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol (PubChem CID 155769060) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol
PubChem CID155769060
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol
SMILESCN1CCC2(CCCN2CC2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIInChI=1S/C21H32N6O2/c1-25-9-5-21(6-10-25)4-2-7-26(21)12-14-11-16(18(29)17(14)28)27-8-3-15-19(22)23-13-24-20(15)27/h3,8,13-14,16-18,28-29H,2,4-7,9-12H2,1H3,(H2,22,23,24)/t14?,16-,17-,18+/m1/s1
InChIKeyXDNIHPJBXZIDLC-QDZFIJTISA-N
XLogP0.86
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol with MolForge

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Related Compounds

(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
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418941
(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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[8-(furan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130419243
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418744
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]cyclopentane-1,2-diol
CID 134417140
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-6-yl)ethyl]cyclopentane-1,2-diol
CID 164951867
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
CID 139449593
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol (CID 155769060) is (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol is CN1CCC2(CCCN2CC2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1.
What is the InChIKey of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol?
The InChIKey is XDNIHPJBXZIDLC-QDZFIJTISA-N. The full InChI is InChI=1S/C21H32N6O2/c1-25-9-5-21(6-10-25)4-2-7-26(21)12-14-11-16(18(29)17(14)28)27-8-3-15-19(22)23-13-24-20(15)27/h3,8,13-14,16-18,28-29H,2,4-7,9-12H2,1H3,(H2,22,23,24)/t14?,16-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol?
(1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol has a molecular weight of 400.53 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 155769060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).