(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol

C30H37BrN6O3 — CID 167461630

IUPAC(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](CNCCCNCCc2cccc(Oc3ccccc3)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H37BrN6O3/c1-32-29-26-24(31)18-37(30(26)36-19-35-29)25-16-21(27(38)28(25)39)17-34-13-6-12-33-14-11-20-7-5-10-23(15-20)40-22-8-3-2-4-9-22/h2-5,7-10,15,18-19,21,25,27-28,33-34,38-39H,6,11-14,16-17H2,1H3,(H,32,35,36)/t21-,25-,27-,28+/m1/s1
InChIKeyYSJHHXUHNPQYFG-ZKVOMWIJSA-N
MW609.57 g/mol
LogP4.12
Rot. Bonds13

About (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461630) has the molecular formula C30H37BrN6O3 and a molecular weight of 609.57 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
PubChem CID167461630
Molecular FormulaC30H37BrN6O3
Molecular Weight609.57 g/mol
Exact Mass608.21
IUPAC Name(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](CNCCCNCCc2cccc(Oc3ccccc3)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H37BrN6O3/c1-32-29-26-24(31)18-37(30(26)36-19-35-29)25-16-21(27(38)28(25)39)17-34-13-6-12-33-14-11-20-7-5-10-23(15-20)40-22-8-3-2-4-9-22/h2-5,7-10,15,18-19,21,25,27-28,33-34,38-39H,6,11-14,16-17H2,1H3,(H,32,35,36)/t21-,25-,27-,28+/m1/s1
InChIKeyYSJHHXUHNPQYFG-ZKVOMWIJSA-N
XLogP4.12
TPSA116.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.57
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)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-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (CID 167461630) is (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is CNc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](CNCCCNCCc2cccc(Oc3ccccc3)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is YSJHHXUHNPQYFG-ZKVOMWIJSA-N. The full InChI is InChI=1S/C30H37BrN6O3/c1-32-29-26-24(31)18-37(30(26)36-19-35-29)25-16-21(27(38)28(25)39)17-34-13-6-12-33-14-11-20-7-5-10-23(15-20)40-22-8-3-2-4-9-22/h2-5,7-10,15,18-19,21,25,27-28,33-34,38-39H,6,11-14,16-17H2,1H3,(H,32,35,36)/t21-,25-,27-,28+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 609.57 g/mol, XLogP of 4.12, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).