(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol

C29H34ClFN6O2 — CID 167462079

IUPAC(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1ccccc1)cn2[C@@H]1C[C@H](CNCCCNCCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H34ClFN6O2/c30-29-35-27(32)24-22(19-5-2-1-3-6-19)17-37(28(24)36-29)23-15-20(25(38)26(23)39)16-34-13-4-12-33-14-11-18-7-9-21(31)10-8-18/h1-3,5-10,17,20,23,25-26,33-34,38-39H,4,11-16H2,(H2,32,35,36)/t20-,23-,25-,26+/m1/s1
InChIKeyGAXYAVKZQVQZDY-FIOYLPRWSA-N
MW553.08 g/mol
LogP3.57
Rot. Bonds11

About (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167462079) has the molecular formula C29H34ClFN6O2 and a molecular weight of 553.08 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
PubChem CID167462079
Molecular FormulaC29H34ClFN6O2
Molecular Weight553.08 g/mol
Exact Mass552.24
IUPAC Name(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1ccccc1)cn2[C@@H]1C[C@H](CNCCCNCCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H34ClFN6O2/c30-29-35-27(32)24-22(19-5-2-1-3-6-19)17-37(28(24)36-29)23-15-20(25(38)26(23)39)16-34-13-4-12-33-14-11-18-7-9-21(31)10-8-18/h1-3,5-10,17,20,23,25-26,33-34,38-39H,4,11-16H2,(H2,32,35,36)/t20-,23-,25-,26+/m1/s1
InChIKeyGAXYAVKZQVQZDY-FIOYLPRWSA-N
XLogP3.57
TPSA121.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (CID 167462079) is (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is Nc1nc(Cl)nc2c1c(-c1ccccc1)cn2[C@@H]1C[C@H](CNCCCNCCc2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is GAXYAVKZQVQZDY-FIOYLPRWSA-N. The full InChI is InChI=1S/C29H34ClFN6O2/c30-29-35-27(32)24-22(19-5-2-1-3-6-19)17-37(28(24)36-29)23-15-20(25(38)26(23)39)16-34-13-4-12-33-14-11-18-7-9-21(31)10-8-18/h1-3,5-10,17,20,23,25-26,33-34,38-39H,4,11-16H2,(H2,32,35,36)/t20-,23-,25-,26+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 553.08 g/mol, XLogP of 3.57, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167462079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).