(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol

C25H25BrN6O2 — CID 138748179

IUPAC(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
SMILESC#C[C@]1(C(C)Cc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25BrN6O2/c1-3-25(13(2)8-14-4-5-15-10-17(26)23(28)31-18(15)9-14)11-19(20(33)21(25)34)32-7-6-16-22(27)29-12-30-24(16)32/h1,4-7,9-10,12-13,19-21,33-34H,8,11H2,2H3,(H2,28,31)(H2,27,29,30)/t13?,19-,20+,21+,25-/m1/s1
InChIKeyKSUOSGMEINGMPK-QKPGNDRISA-N
MW521.42 g/mol
LogP3.07
Rot. Bonds4

About (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol (PubChem CID 138748179) has the molecular formula C25H25BrN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
PubChem CID138748179
Molecular FormulaC25H25BrN6O2
Molecular Weight521.42 g/mol
Exact Mass520.12
IUPAC Name(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
SMILESC#C[C@]1(C(C)Cc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25BrN6O2/c1-3-25(13(2)8-14-4-5-15-10-17(26)23(28)31-18(15)9-14)11-19(20(33)21(25)34)32-7-6-16-22(27)29-12-30-24(16)32/h1,4-7,9-10,12-13,19-21,33-34H,8,11H2,2H3,(H2,28,31)(H2,27,29,30)/t13?,19-,20+,21+,25-/m1/s1
InChIKeyKSUOSGMEINGMPK-QKPGNDRISA-N
XLogP3.07
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol (CID 138748179) is (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol is C#C[C@]1(C(C)Cc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
The InChIKey is KSUOSGMEINGMPK-QKPGNDRISA-N. The full InChI is InChI=1S/C25H25BrN6O2/c1-3-25(13(2)8-14-4-5-15-10-17(26)23(28)31-18(15)9-14)11-19(20(33)21(25)34)32-7-6-16-22(27)29-12-30-24(16)32/h1,4-7,9-10,12-13,19-21,33-34H,8,11H2,2H3,(H2,28,31)(H2,27,29,30)/t13?,19-,20+,21+,25-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol has a molecular weight of 521.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol is sourced from PubChem (CID 138748179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).