(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol

C24H28N6O2 — CID 134416886

IUPAC(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCCCc2cnc3c(N)cccc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H28N6O2/c25-18-7-3-6-15-10-14(12-27-20(15)18)4-1-2-5-16-11-19(22(32)21(16)31)30-9-8-17-23(26)28-13-29-24(17)30/h3,6-10,12-13,16,19,21-22,31-32H,1-2,4-5,11,25H2,(H2,26,28,29)/t16-,19+,21+,22-/m0/s1
InChIKeyDKHFCJKLCVMXON-MQYXYMALSA-N
MW432.53 g/mol
LogP2.84
Rot. Bonds6

About (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol (PubChem CID 134416886) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol
PubChem CID134416886
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCCCc2cnc3c(N)cccc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H28N6O2/c25-18-7-3-6-15-10-14(12-27-20(15)18)4-1-2-5-16-11-19(22(32)21(16)31)30-9-8-17-23(26)28-13-29-24(17)30/h3,6-10,12-13,16,19,21-22,31-32H,1-2,4-5,11,25H2,(H2,26,28,29)/t16-,19+,21+,22-/m0/s1
InChIKeyDKHFCJKLCVMXON-MQYXYMALSA-N
XLogP2.84
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]cyclopentane-1,2-diol
CID 139449453
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
8-[4-[(3aS,4R,6S,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]butyl]quinolin-3-amine
CID 162490553
(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 155342079
(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,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
(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-[2-[(3S)-3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138682276
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol;hydrochloride
CID 162314311
6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 156783291
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2R)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138712553

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol (CID 134416886) is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCCCc2cnc3c(N)cccc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol?
The InChIKey is DKHFCJKLCVMXON-MQYXYMALSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-18-7-3-6-15-10-14(12-27-20(15)18)4-1-2-5-16-11-19(22(32)21(16)31)30-9-8-17-23(26)28-13-29-24(17)30/h3,6-10,12-13,16,19,21-22,31-32H,1-2,4-5,11,25H2,(H2,26,28,29)/t16-,19+,21+,22-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol has a molecular weight of 432.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol is sourced from PubChem (CID 134416886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).