2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol

C25H29ClN6O2 — CID 167041873

IUPAC2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol
SMILESCC(C)(O)O[C@@H]1C[C@@H](CCc2ccc3cc(Cl)c(N)nc3c2)C[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C25H29ClN6O2/c1-25(2,33)34-21-11-15(10-20(21)32-8-7-17-22(27)29-13-30-24(17)32)4-3-14-5-6-16-12-18(26)23(28)31-19(16)9-14/h5-9,12-13,15,20-21,33H,3-4,10-11H2,1-2H3,(H2,28,31)(H2,27,29,30)/t15-,20+,21+/m0/s1
InChIKeyKBYOBTWTBHKQTE-IWMITWMQSA-N
MW481.00 g/mol
LogP4.49
Rot. Bonds6

About 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol

2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol (PubChem CID 167041873) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol
PubChem CID167041873
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol
SMILESCC(C)(O)O[C@@H]1C[C@@H](CCc2ccc3cc(Cl)c(N)nc3c2)C[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C25H29ClN6O2/c1-25(2,33)34-21-11-15(10-20(21)32-8-7-17-22(27)29-13-30-24(17)32)4-3-14-5-6-16-12-18(26)23(28)31-19(16)9-14/h5-9,12-13,15,20-21,33H,3-4,10-11H2,1-2H3,(H2,28,31)(H2,27,29,30)/t15-,20+,21+/m0/s1
InChIKeyKBYOBTWTBHKQTE-IWMITWMQSA-N
XLogP4.49
TPSA125.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol
CID 163759892
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 170402952
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 159554250
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 170295808
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 154029241
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 157343251
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclobutylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 178088970
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
CID 160823830
(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
(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
7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138713003

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol?
The IUPAC name of 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol (CID 167041873) is 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol.
What is the SMILES notation for 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol?
The canonical SMILES for 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol is CC(C)(O)O[C@@H]1C[C@@H](CCc2ccc3cc(Cl)c(N)nc3c2)C[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol?
The InChIKey is KBYOBTWTBHKQTE-IWMITWMQSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-25(2,33)34-21-11-15(10-20(21)32-8-7-17-22(27)29-13-30-24(17)32)4-3-14-5-6-16-12-18(26)23(28)31-19(16)9-14/h5-9,12-13,15,20-21,33H,3-4,10-11H2,1-2H3,(H2,28,31)(H2,27,29,30)/t15-,20+,21+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol?
2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol has a molecular weight of 481.00 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol is sourced from PubChem (CID 167041873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).