(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol

C24H23BrClN5O2 — CID 155158365

IUPAC(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
SMILESNc1nc2cc([C@H]3CC[C@]4(C3)C[C@@H](n3ccc5c(Cl)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Br
InChIInChI=1S/C24H23BrClN5O2/c25-16-7-13-2-1-12(8-17(13)30-22(16)27)14-3-5-24(9-14)10-18(19(32)20(24)33)31-6-4-15-21(26)28-11-29-23(15)31/h1-2,4,6-8,11,14,18-20,32-33H,3,5,9-10H2,(H2,27,30)/t14-,18+,19-,20-,24-/m0/s1
InChIKeyFICAUKHKUKULCB-NRILFPBNSA-N
MW528.84 g/mol
LogP4.60
Rot. Bonds2

About (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol

(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol (PubChem CID 155158365) has the molecular formula C24H23BrClN5O2 and a molecular weight of 528.84 g/mol. Its IUPAC name is (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
PubChem CID155158365
Molecular FormulaC24H23BrClN5O2
Molecular Weight528.84 g/mol
Exact Mass527.07
IUPAC Name(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
SMILESNc1nc2cc([C@H]3CC[C@]4(C3)C[C@@H](n3ccc5c(Cl)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Br
InChIInChI=1S/C24H23BrClN5O2/c25-16-7-13-2-1-12(8-17(13)30-22(16)27)14-3-5-24(9-14)10-18(19(32)20(24)33)31-6-4-15-21(26)28-11-29-23(15)31/h1-2,4,6-8,11,14,18-20,32-33H,3,5,9-10H2,(H2,27,30)/t14-,18+,19-,20-,24-/m0/s1
InChIKeyFICAUKHKUKULCB-NRILFPBNSA-N
XLogP4.60
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.84
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol (CID 155158365) is (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol is Nc1nc2cc([C@H]3CC[C@]4(C3)C[C@@H](n3ccc5c(Cl)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Br.
What is the InChIKey of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol?
The InChIKey is FICAUKHKUKULCB-NRILFPBNSA-N. The full InChI is InChI=1S/C24H23BrClN5O2/c25-16-7-13-2-1-12(8-17(13)30-22(16)27)14-3-5-24(9-14)10-18(19(32)20(24)33)31-6-4-15-21(26)28-11-29-23(15)31/h1-2,4,6-8,11,14,18-20,32-33H,3,5,9-10H2,(H2,27,30)/t14-,18+,19-,20-,24-/m0/s1.
What are the key properties of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol?
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol has a molecular weight of 528.84 g/mol, XLogP of 4.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol is sourced from PubChem (CID 155158365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).